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ID: ALA375164
Max Phase: Preclinical
Molecular Formula: C19H15N3O3
Molecular Weight: 333.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)ccc1O
Standard InChI: InChI=1S/C19H15N3O3/c1-25-18-8-12(4-7-17(18)24)14-9-16(22-19(21)15(14)10-20)11-2-5-13(23)6-3-11/h2-9,23-24H,1H3,(H2,21,22)
Standard InChI Key: WQBPXJSWOBGZJK-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Adenosine A1 receptor 17603 Activities
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Adenosine receptors; A1 & A2a 250 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Flap endonuclease 1 12055 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Rac GTPase-activating protein 1 2057 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 333.35 | Molecular Weight (Monoisotopic): 333.1113 | AlogP: 3.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.60 | CX Basic pKa: 3.17 | CX LogP: 3.29 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -0.37 |
References
| 1. Richardson CM, Gillespie RJ, Williamson DS, Jordan AM, Fink A, Knight AR, Sellwood DM, Misra A.. (2006) Identification of non-furan containing A2A antagonists using database mining and molecular similarity approaches., 16 (23): [PMID:16971117] [10.1016/j.bmcl.2006.08.116] |
| 2. PubChem BioAssay data set, |
Source
Source(2):