| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144475
Max Phase: Preclinical
Molecular Formula: C12H15N5O9P2
Molecular Weight: 435.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)C[C@@H]1OP(=O)(O)O
Standard InChI: InChI=1S/C12H15N5O9P2/c18-27(19,20)24-4-8-7(26-28(21,22)23)3-9(25-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9H,3-4H2,(H2,18,19,20)(H2,21,22,23)/t7-,8+,9+/m0/s1
Standard InChI Key: CXUSGSLNAJUVLZ-DJLDLDEBSA-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: 435.23 | Molecular Weight (Monoisotopic): 435.0345 | AlogP: -0.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 190.76 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.88 | CX Basic pKa: 4.64 | CX LogP: -3.21 | CX LogD: -8.87 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: 0.45 |
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):