NAV

C31G

Identification

Generic Name
C31G
DrugBank Accession Number
DB05398
Background

C31G is a potent broad spectrum antimicrobial agent, effective against gram positive and gram negative bacteria, yeast and fungi.C31G, vaginal gel is developed by Biosyn Inc. and has commenced enrollment in a phase III pivotal clinical trial for the reduction of sexual transmission of human immunodeficiency virus (HIV).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 500.8408
Monoisotopic: 500.491693924
Chemical Formula
C30H64N2O3
Synonyms
Not Available
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Pharmacology

Indication

Investigated for use/treatment in contraception, HIV infection, and prevention of stdis.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action

The range of organisms killed by C31G has been extended to include enveloped viruses. Coupled with data indicating a low toxicity for mammalian cells, and a much wider range of anti-microbial activity than Nonoxynol-9, it appears that C31G is an ideal agent for use in decreasing the risk of transmission of organisms associated with STD. C31G is developed as a topical vaginal microbicide with broad-spectrum antibacterial and antiviral properties. C31G which has a high affinity for bacteria, fungi, yeast, and viruses while exhibiting low mammalian cell toxicity.

TargetActionsOrganism
UGag-Pol polyproteinNot Available
UCD9 antigenNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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International/Other Brands
Savvy

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids
Alternative Parents
Tetraalkylammonium salts / Carboxylic acid salts / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Amines
Substituents
Aliphatic acyclic compound / Alpha-amino acid / Amine / Carbonyl group / Carboxylic acid / Carboxylic acid salt / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide
Molecular Framework
Not Available
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KMCBHFNNVRCAAH-UHFFFAOYSA-N
InChI
InChI=1S/C16H33NO2.C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-15H2,1-3H3;4-14H2,1-3H3
IUPAC Name
N,N-dimethyldodecanamine oxide 2-(dodecyldimethylazaniumyl)acetate
SMILES
CCCCCCCCCCCC[N+](C)(C)[O-].CCCCCCCCCCCC[N+](C)(C)CC([O-])=O

References

General References
  1. Barnhart KT, Pretorius ES, Timbers K, Shera D, Shabbout M, Malamud D: Distribution of a 3.5-mL (1.0%) C31G vaginal gel using magnetic resonance imaging. Contraception. 2005 May;71(5):357-61. [Article]
PubChem Compound
456362
PubChem Substance
175426993
ChemSpider
401828

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Unknown StatusPreventionHuman Immunodeficiency Virus (HIV) Infections2

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.03e-05 mg/mLALOGPS
logP1.17ALOGPS
logP0.39Chemaxon
logS-6.9ALOGPS
pKa (Strongest Acidic)3.62Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area40.13 Å2Chemaxon
Rotatable Bond Count24Chemaxon
Refractivity103.5 m3·mol-1Chemaxon
Polarizability34.94 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6596
Blood Brain Barrier+0.8429
Caco-2 permeable+0.5128
P-glycoprotein substrateSubstrate0.5617
P-glycoprotein inhibitor INon-inhibitor0.9277
P-glycoprotein inhibitor IINon-inhibitor0.9738
Renal organic cation transporterNon-inhibitor0.8549
CYP450 2C9 substrateNon-substrate0.8798
CYP450 2D6 substrateNon-substrate0.7916
CYP450 3A4 substrateNon-substrate0.5387
CYP450 1A2 substrateNon-inhibitor0.801
CYP450 2C9 inhibitorNon-inhibitor0.8833
CYP450 2D6 inhibitorNon-inhibitor0.8505
CYP450 2C19 inhibitorNon-inhibitor0.8159
CYP450 3A4 inhibitorNon-inhibitor0.7742
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9856
Ames testNon AMES toxic0.7144
CarcinogenicityCarcinogens 0.7132
BiodegradationReady biodegradable0.8138
Rat acute toxicity2.6062 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.896
hERG inhibition (predictor II)Non-inhibitor0.7331
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-226.06161
predicted
DeepCCS 1.0 (2019)
[M+H]+228.41963
predicted
DeepCCS 1.0 (2019)
[M+Na]+236.34654
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P03366
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163287.51 Da
Details2. CD9 antigen
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Involved in platelet activation and aggregation. Regulates paranodal junction formation. Involved in cell adhesion, cell motility and tumor metastasis. Required for sperm-egg fusion.
Gene Name
CD9
Uniprot ID
P21926
Uniprot Name
CD9 antigen
Molecular Weight
25415.835 Da

Drug created at November 18, 2007 18:24 / Updated at June 12, 2020 16:52