ID: ALA609069
Chembl Id: CHEMBL609069
PubChem CID: 46876975
Max Phase: Preclinical
Molecular Formula: C11H13N3O4
Molecular Weight: 251.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@H]1OC(n2ncc3cccnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C11H13N3O4/c15-5-7-8(16)9(17)11(18-7)14-10-6(4-13-14)2-1-3-12-10/h1-4,7-9,11,15-17H,5H2/t7-,8-,9-,11?/m1/s1
Standard InChI Key: RDUXKFAGWBHQIS-YIPHXTPMSA-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: 251.24 | Molecular Weight (Monoisotopic): 251.0906 | AlogP: -0.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 100.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.42 | CX Basic pKa: 1.27 | CX LogP: -1.21 | CX LogD: -1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: 0.17 |
| 1. Sanghvi YS, Larson SB, Willis RC, Robins RK, Revankar GR.. (1989) Synthesis and biological evaluation of certain C-4 substituted pyrazolo[3,4-b]pyridine nucleosides., 32 (5): [PMID:2709381] [10.1021/jm00125a004] |
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