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ID: ALA608780
Max Phase: Preclinical
Molecular Formula: C18H19N3O5
Molecular Weight: 357.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1OC(n2ncc3c(OCc4ccccc4)ccnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C18H19N3O5/c22-9-14-15(23)16(24)18(26-14)21-17-12(8-20-21)13(6-7-19-17)25-10-11-4-2-1-3-5-11/h1-8,14-16,18,22-24H,9-10H2/t14-,15-,16-,18?/m1/s1
Standard InChI Key: CQMQPILFEPGWIC-FLZRJIMASA-N
Associated Targets(non-human)
Human alphaherpesvirus 2 4932 Activities
Human adenovirus 2 239 Activities
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Semliki Forest virus 705 Activities
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Visna-maedi virus 44 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 357.37 | Molecular Weight (Monoisotopic): 357.1325 | AlogP: 0.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.86 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.42 | CX Basic pKa: 1.18 | CX LogP: 0.35 | CX LogD: 0.35 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: 0.05 |
References
| 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] |
Source
Source(1):