| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144479
Max Phase: Preclinical
Molecular Formula: C10H13ClN4O9P2
Molecular Weight: 430.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1OP(=O)(O)O
Standard InChI: InChI=1S/C10H13ClN4O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(24-26(19,20)21)6(23-7)2-22-25(16,17)18/h3-7H,1-2H2,(H2,16,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1
Standard InChI Key: JBHKNRUJECRFAR-RRKCRQDMSA-N
Associated Targets(non-human)
P2Y purinoceptor 1 470 Activities
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: 430.63 | Molecular Weight (Monoisotopic): 429.9846 | AlogP: 0.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 186.35 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.95 | CX Basic pKa: 0.29 | CX LogP: -0.99 | CX LogD: -7.55 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: 0.54 |
References
| 1. Camaioni E, Boyer JL, Mohanram A, Harden TK, Jacobson KA.. (1998) Deoxyadenosine bisphosphate derivatives as potent antagonists at P2Y1 receptors., 41 (2): [PMID:9457242] [10.1021/jm970433l] |
Source
Source(1):