ID: ALA609167
Max Phase: Preclinical
Molecular Formula: C10H12ClN5O3
Molecular Weight: 285.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2C1O[C@H](CCl)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10?/m1/s1
Standard InChI Key: IYSNPOMTKFZDHZ-VTHZCTBJSA-N
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 285.69 | Molecular Weight (Monoisotopic): 285.0629 | AlogP: -0.73 | #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: 12.47 | CX Basic pKa: 3.94 | CX LogP: -0.74 | CX LogD: -0.74 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.62 | Np Likeness Score: 0.91 |
References
| 1. Matsuda A, Kosaki H, Saitoh Y, Yoshimura Y, Minakawa N, Nakata H.. (1998) Nucleosides and nucleotides. 177. 9-(6,7-dideoxy-beta-D-allo-hept-5- ynofuranosyl)adenine: a selective and potent ligand for P3 purinoceptor-like protein., 41 (15): [PMID:9667957] [10.1021/jm9802822] |
Source
Source(1):