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ID: ALA1790156
Max Phase: Preclinical
Molecular Formula: C9H13N3O4
Molecular Weight: 227.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)C[C@@H]2O)c(=O)n1
Standard InChI: InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-6(14)3-5(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6-,8+/m0/s1
Standard InChI Key: ZHHOTKZTEUZTHX-VMHSAVOQSA-N
Associated Targets(Human)
ATH-8 cell line 300 Activities
CCRF-CEM 65223 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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P388 20296 Activities
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CCRF S-180 1031 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: 227.22 | Molecular Weight (Monoisotopic): 227.0906 | AlogP: -1.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 110.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.66 | CX Basic pKa: | CX LogP: -2.11 | CX LogD: -2.11 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.56 | Np Likeness Score: 1.74 |
References
| 1. Webb TR, Mitsuya H, Broder S.. (1988) 1-(2,3-Anhydro-beta-D-lyxofuranosyl)cytosine derivatives as potential inhibitors of the human immunodeficiency virus., 31 (7): [PMID:2455053] [10.1021/jm00402a038] |
| 2. Lin TS, Yang JH, Liu MC, Shen ZY, Cheng YC, Prusoff WH, Birnbaum GI, Giziewicz J, Ghazzouli I, Brankovan V.. (1991) Synthesis and anticancer activity of various 3'-deoxy pyrimidine nucleoside analogues and crystal structure of 1-(3-deoxy-beta-D-threo-pentofuranosyl)cytosine., 34 (2): [PMID:1995894] [10.1021/jm00106a034] |
Source
Source(1):