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ID: ALA3143662
Max Phase: Preclinical
Molecular Formula: C11H14N4O3
Molecular Weight: 250.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccnc2c1cnn2[C@H]1C[C@H](O)[C@@H](CO)O1
Standard InChI: InChI=1S/C11H14N4O3/c12-7-1-2-13-11-6(7)4-14-15(11)10-3-8(17)9(5-16)18-10/h1-2,4,8-10,16-17H,3,5H2,(H2,12,13)/t8-,9+,10+/m0/s1
Standard InChI Key: CJUNMGCOSBULOK-IVZWLZJFSA-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: 250.26 | Molecular Weight (Monoisotopic): 250.1066 | AlogP: -0.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 106.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.88 | CX Basic pKa: 3.15 | CX LogP: -1.14 | CX LogD: -1.14 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: 0.26 |
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):