ID: ALA44768
Chembl Id: CHEMBL44768
PubChem CID: 44291611
Max Phase: Preclinical
Molecular Formula: C10H12FN5O3
Molecular Weight: 269.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CF)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C10H12FN5O3/c1-5-4-16(10(18)13-9(5)17)8-2-6(14-15-12)7(3-11)19-8/h4,6-8H,2-3H2,1H3,(H,13,17,18)/t6-,7-,8-/m1/s1
Standard InChI Key: CPUFEULDVSBQTH-BWZBUEFSSA-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: 269.24 | Molecular Weight (Monoisotopic): 269.0924 | AlogP: 0.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.11 | CX Basic pKa: ┄ | CX LogP: 0.59 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.50 | Np Likeness Score: 0.51 |
| 1. Lin TS, Gao YS, Mancini WR.. (1983) Synthesis and biological activity of various 3'-azido and 3'-amino analogues of 5-substituted pyrimidine deoxyribonucleosides., 26 (12): [PMID:6644738] [10.1021/jm00366a006] |
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