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ID: ALA3142775
Max Phase: Preclinical
Molecular Formula: C10H11ClFN5O3
Molecular Weight: 303.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)nc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)c12
Standard InChI: InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)14-2-17(5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4-,6-,9-/m1/s1
Standard InChI Key: PLOQIWCFMRBZPQ-DXTOWSMRSA-N
Associated Targets(Human)
IM-9 160 Activities
Raji 5516 Activities
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MOLT-3 638 Activities
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U-937 7138 Activities
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PHA-Ly 22 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: 303.68 | Molecular Weight (Monoisotopic): 303.0534 | AlogP: -0.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 119.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.71 | CX Basic pKa: 1.91 | CX LogP: -0.33 | CX LogD: -0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: 0.60 |
References
| 1. Zaitseva GV, Sivets GG, Kazimierczuk Z, Vilpo JA, Mikhailopulo IA. (1995) Convergent syntheses and cytostatic properties of 2-chloro-2-deoxy-2-fluoroadenosine and its N7-isomer, 5 (24): [10.1016/0960-894X(95)00524-5] |
Source
Source(1):