ID: ALA49917
Chembl Id: CHEMBL49917
Cas Number: 104715-57-3
PubChem CID: 6439007
Max Phase: Preclinical
Molecular Formula: C9H11N5O
Molecular Weight: 205.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2C/C=C/CO
Standard InChI: InChI=1S/C9H11N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h1-2,5-6,15H,3-4H2,(H2,10,11,12)/b2-1+
Standard InChI Key: DYLIWHYUXAJDOJ-OWOJBTEDSA-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: 205.22 | Molecular Weight (Monoisotopic): 205.0964 | AlogP: -0.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.14 | CX LogP: -0.47 | CX LogD: -0.47 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.69 | Np Likeness Score: 0.11 |
| 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] |
| 2. Phadtare S, Kessel D, Corbett TH, Renis HE, Court BA, Zimlicka J.. (1991) Unsaturated and carbocyclic nucleoside analogues: synthesis, antitumor, and antiviral activity., 34 (1): [PMID:1992143] [10.1021/jm00105a064] |
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