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ID: ALA2368582
Max Phase: Preclinical
Molecular Formula: C11H13ClN4O3
Molecular Weight: 284.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)nc2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1
Standard InChI: InChI=1S/C11H13ClN4O3/c12-11-14-9(13)5-1-2-16(10(5)15-11)8-3-6(18)7(4-17)19-8/h1-2,6-8,17-18H,3-4H2,(H2,13,14,15)/t6-,7+,8+/m0/s1
Standard InChI Key: HBDYWCADAWWQTP-XLPZGREQSA-N
Associated Targets(non-human)
Human respirovirus 3 1674 Activities
Measles morbillivirus 693 Activities
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Vaccinia virus 4609 Activities
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Human alphaherpesvirus 2 4932 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: 284.70 | Molecular Weight (Monoisotopic): 284.0676 | AlogP: 0.31 | #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: 13.89 | CX Basic pKa: 3.84 | CX LogP: 0.53 | CX LogD: 0.53 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: 0.66 |
References
| 1. Cottam HB, Kazimierczuk Z, Geary S, McKernan PA, Revankar GR, Robins RK.. (1985) Synthesis and biological activity of certain 6-substituted and 2,6-disubstituted 2'-deoxytubercidins prepared via the stereospecific sodium salt glycosylation procedure., 28 (10): [PMID:2995666] [10.1021/jm00148a015] |
Source
Source(1):