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ID: ALA2368587
Max Phase: Preclinical
Molecular Formula: C13H17N3O3S
Molecular Weight: 295.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ncc2cc(C)n([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1
Standard InChI: InChI=1S/C13H17N3O3S/c1-7-3-8-5-14-13(20-2)15-12(8)16(7)11-4-9(18)10(6-17)19-11/h3,5,9-11,17-18H,4,6H2,1-2H3/t9-,10+,11+/m0/s1
Standard InChI Key: JTTBYDVEZKEABN-HBNTYKKESA-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: 295.36 | Molecular Weight (Monoisotopic): 295.0991 | AlogP: 1.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.89 | CX Basic pKa: 4.92 | CX LogP: 1.36 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -0.22 |
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):