| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144484
Max Phase: Preclinical
Molecular Formula: C17H19N5O10P2
Molecular Weight: 515.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1)c1ccccc1
Standard InChI: InChI=1S/C17H19N5O10P2/c23-17(10-4-2-1-3-5-10)21-15-14-16(19-8-18-15)22(9-20-14)13-6-11(32-34(27,28)29)12(31-13)7-30-33(24,25)26/h1-5,8-9,11-13H,6-7H2,(H2,24,25,26)(H2,27,28,29)(H,18,19,21,23)/t11-,12+,13+/m0/s1
Standard InChI Key: ZVPXZZWPAATWSC-YNEHKIRRSA-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: 515.31 | Molecular Weight (Monoisotopic): 515.0607 | AlogP: 0.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 215.45 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.85 | CX Basic pKa: 0.62 | CX LogP: -0.29 | CX LogD: -6.69 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: 0.14 |
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):