ID: ALA49737
Chembl Id: CHEMBL49737
PubChem CID: 14134372
Max Phase: Preclinical
Molecular Formula: C10H12N4O
Molecular Weight: 204.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nccc2c1ncn2C/C=C\CO
Standard InChI: InChI=1S/C10H12N4O/c11-10-9-8(3-4-12-10)14(7-13-9)5-1-2-6-15/h1-4,7,15H,5-6H2,(H2,11,12)/b2-1-
Standard InChI Key: UPOPWDPXTWJIEQ-UPHRSURJSA-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: 204.23 | Molecular Weight (Monoisotopic): 204.1011 | AlogP: 0.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.47 | CX LogP: -0.13 | CX LogD: -0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.72 | Np Likeness Score: 0.24 |
| 1. Borcherding DR, Narayanan S, Hasobe M, McKee JG, Keller BT, Borchardt RT.. (1988) Potential inhibitors of S-adenosylmethionine-dependent methyltransferases. 11. Molecular dissections of neplanocin A as potential inhibitors of S-adenosylhomocysteine hydrolase., 31 (9): [PMID:3411600] [10.1021/jm00117a011] |
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