ID: ALA3289430
Chembl Id: CHEMBL3289430
Cas Number: 1006356-56-4
PubChem CID: 7147386
Max Phase: Preclinical
Molecular Formula: C8H10N4
Molecular Weight: 162.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn(C)cc1-c1cc[nH]n1
Standard InChI: InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)
Standard InChI Key: LNJKDWJFZASOPC-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 162.20 | Molecular Weight (Monoisotopic): 162.0905 | AlogP: 1.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.67 | CX LogP: 0.87 | CX LogD: 0.87 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.68 | Np Likeness Score: -2.53 |
| 1. Lanier M, Ambrus G, Cole DC, Davenport R, Ellery J, Fosbeary R, Jennings AJ, Kadotani A, Kamada Y, Kamran R, Matsumoto S, Mizukami A, Okubo S, Okada K, Saikatendu K, Walsh L, Wu H, Hixon MS.. (2014) A fragment-based approach to identifying S-adenosyl-l-methionine -competitive inhibitors of catechol O-methyl transferase (COMT)., 57 (12): [PMID:24847974] [10.1021/jm500475k] |
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