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ID: ALA2368581
Max Phase: Preclinical
Molecular Formula: C12H16N4O3
Molecular Weight: 264.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1
Standard InChI: InChI=1S/C12H16N4O3/c1-6-2-7-11(13)14-5-15-12(7)16(6)10-3-8(18)9(4-17)19-10/h2,5,8-10,17-18H,3-4H2,1H3,(H2,13,14,15)/t8-,9+,10+/m0/s1
Standard InChI Key: BNKDNZHCEPVIRQ-IVZWLZJFSA-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: 264.29 | Molecular Weight (Monoisotopic): 264.1222 | AlogP: -0.04 | #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: 6.44 | CX LogP: -0.18 | CX LogD: -0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: 0.59 |
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):