| Added | Availability | Since | Mwt | logP | Download |
|---|---|---|---|---|---|
| 2004-07-23 | In-Stock | 2015-08-07 | 194.194 | -1.029 |
|
| Mol Formula | Rings | Heavy Atoms | Hetero Atoms | Fraction sp3 | Tranche |
|---|---|---|---|---|---|
| C8H10N4O2 | 2 | 14 | 6 | 0.38 | AAAA |
Available 3D Representations
| pH range | Net charge |
H-bond donors |
H-bond acceptors |
tPSA Ų | Rotatable bonds |
Apolar desolvationkcal/mol |
Polar desolvationkcal/mol |
Download |
|---|---|---|---|---|---|---|---|---|
| Reference | 0 | 0 | 6 | 61 | 0 | 4.91 | -11.44 |
|
140 Items Total
Vendors (63 Total)
-
- 05-0370
- 05-0370|SAJ
- 1.02584
- 1085003
- 1085003|USP
- 1086006
- 1086006|USP
- 205548
- 27600|SIAL
- 27602
- 27602|SIAL
- 41019
- 41019|SIAL
- 56396
- 56396|SIAL
- 75035
- 75035|SIAL
- 93784|SIAL
- BP766
- BP766|SIAL
- C0100000
- C0100000|SIAL
- C-051
- C-051|CERILLIAN
- C0750
- C0750|SIAL
- C1778
- C1778|SIAL
- C4144
- C4144|SIAL
- C6035
- C6035|SIAL
- C7731
- C7731|SIAL
- C8960
- C8960|SIAL
- PHL89591
- PHR1009
- PHR1009|SIAL
- PHR1095
- PHR1095|SIAL
- W222402
- W222402|ALDRICH
- W222455
- Y0000787
- Y0000787|SIAL
-
- A2Z00085309
-
- IBS-L0214908
-
- NP-004763
-
- 23669229
- 2519
- 6241
- 64119
-
- AC-12774
76 Items Total
Annotated Catalogs (50 Total)
-
- Prestwick-15-B-7
- Spectrum-1-F-5
-
- 01500155
-
- 01500155
-
- 01500155
-
- RYYVLZVUVIJVGH-UHFFFAOYSA-N
-
- DTXSID0020232
- DTXSID5046938
-
- Coffea-(13442)
-
- 2709
-
- SW00671
-
- BRD-K02404261-001-02-7
- BRD-K02404261-001-03-5
-
- uefs-497
-
- UNPD163159
6 Total Observations
Activities based on ChEMBL 20
| Gene Name | Class / Organism | pKi (L.E.) | Observations |
|---|---|---|---|
| ADORA2A: Adenosine receptor A2a | membrane receptor / GPCR-A (E) | 5.61 (0.56) | 4 |
| ACHE: Acetylcholinesterase | enzyme / hydrolase (E) | 5.14 (0.51) | 1 |
| KCNH2: Potassium voltage-gated channel subfamily H member 2 | ion channel / VGIC (E) | 5.31 (0.53) | 1 |
Run SEA
SEA Predictions based on ChEMBL 20
| Gene | Description | Target Class | P-Value | Max Tc |
|---|---|---|---|---|
| CHIB1 | Endochitinase B1 | enzyme / enzyme-other | 0 | 70 |
| ADORA1 | Adenosine receptor A1 | membrane receptor / GPCR-A | 0 | 50 |
| MAOB | Amine oxidase [flavin-containing] B | enzyme / reductase | 22 | 43 |
Scaffold of this Compound
Substance Rings
Molecular Patterns (Warnings, etc.)
No patterns have been identified.
References
| Doc | Year | Journal | Volume | Issue | Pages | Link |
|---|---|---|---|---|---|---|
| 74462 | 2013 | Bioorg. Med. Chem. Lett. | 23 | 1 | 26–36 | 23200243 |
| 74247 | 2013 | Bioorg. Med. Chem. Lett. | 23 | 15 | 4336–4341 | 23791077 |
| 55596 | 2011 | Eur. J. Med. Chem. | 46 | 2 | 618–630 | 21185626 |
| 58233 | 2011 | J. Med. Chem. | 54 | 13 | 4312–4323 | 21661720 |
| 43227 | 1998 | J. Nat. Prod. | 61 | 2 | 301–305 | 9514015 |
View All 258 Clinical Trials
| Trial ID | Title | Status | Phase | Start Date | Changed Date | Condition(s) | Drug(s) |
|---|---|---|---|---|---|---|---|
| NCT00305513 | Effectiveness of Rehabilitation on the Recovery of Patients Post Right Stroke With Unilateral Spatial Neglect | Phase 2 | Unknown | 2010-06-02 |
Perceptual Disorders
Stroke
|
Caffeine
|
|
| NCT01079338 | Salivary Proteome and Sensitivity to Bitterness | Completed | Unknown | 2010-03-02 |
Caffeine
|
||
| NCT01242046 | Effects of Caffeine on Women's Sexual Arousal | Withdrawn | Unknown | 2015-05-26 |
Caffeine
|
||
| NCT02408328 | Management of Apnea in Late Preterm and Term Infants | Not yet recruiting | Phase 2 | 2018-06-01 | 2017-11-09 |
Apnea
|
Caffeine
Caffeine citrate
|
| NCT03321734 | Intermittent Hypoxia and Caffeine in Infants Born Preterm | Not yet recruiting | Phase 2 | 2018-06-01 | 2018-01-26 |
Hypoxia
|
Citric Acid
Caffeine
Caffeine citrate
|