| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144478
Max Phase: Preclinical
Molecular Formula: C10H14N4O10P2
Molecular Weight: 412.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
Standard InChI: InChI=1S/C10H14N4O10P2/c15-10-8-9(11-3-12-10)14(4-13-8)7-1-5(24-26(19,20)21)6(23-7)2-22-25(16,17)18/h3-7H,1-2H2,(H,11,12,15)(H2,16,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1
Standard InChI Key: PKFIQIJKQDYQCN-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: 412.19 | Molecular Weight (Monoisotopic): 412.0185 | AlogP: -1.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 206.32 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.99 | CX Basic pKa: 0.41 | CX LogP: -2.42 | CX LogD: -9.01 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: 0.72 |
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):