ID: ALA606436
Max Phase: Preclinical
Molecular Formula: C10H12N8O3
Molecular Weight: 292.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=NC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H12N8O3/c11-8-5-9(14-2-13-8)18(3-15-5)10-7(20)6(19)4(21-10)1-16-17-12/h2-4,6-7,10,19-20H,1H2,(H2,11,13,14)/t4-,6-,7-,10?/m1/s1
Standard InChI Key: SKWSYTVBPHWKHX-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: 292.26 | Molecular Weight (Monoisotopic): 292.1032 | AlogP: -0.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 168.07 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -10.24 | CX Basic pKa: 4.92 | CX LogP: -1.27 | CX LogD: -1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.38 | Np Likeness Score: 1.03 |
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):