ID: ALA609661
Chembl Id: CHEMBL609661
PubChem CID: 46877130
Max Phase: Preclinical
Molecular Formula: C12H15N3O5
Molecular Weight: 281.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C12H15N3O5/c1-19-7-2-3-13-11-6(7)4-14-15(11)12-10(18)9(17)8(5-16)20-12/h2-4,8-10,12,16-18H,5H2,1H3/t8-,9-,10-,12?/m1/s1
Standard InChI Key: RHPGRKWDFLPLHC-HAFPMESGSA-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: 281.27 | Molecular Weight (Monoisotopic): 281.1012 | AlogP: -0.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.86 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.42 | CX Basic pKa: 1.20 | CX LogP: -1.37 | CX LogD: -1.37 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: 0.38 |
| 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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