| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706411
Max Phase: Preclinical
Molecular Formula: C10H14N8O9P2
Molecular Weight: 452.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=N[C@H]1[C@@H](OP(=O)(O)O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
Standard InChI: InChI=1S/C10H14N8O9P2/c11-8-6-9(14-2-13-8)18(3-15-6)10-7(27-29(22,23)24)5(16-17-12)4(26-10)1-25-28(19,20)21/h2-5,7,10H,1H2,(H2,11,13,14)(H2,19,20,21)(H2,22,23,24)/t4-,5-,7-,10-/m1/s1
Standard InChI Key: XHRUGPRPLJFBFO-QYYRPYCUSA-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: 452.22 | Molecular Weight (Monoisotopic): 452.0359 | AlogP: -0.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 261.13 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 17 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -10.26 | CX Basic pKa: 4.73 | CX LogP: -4.17 | CX LogD: -9.27 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.15 | Np Likeness Score: 1.01 |
References
| 1. Nandanan E, Camaioni E, Jang SY, Kim YC, Cristalli G, Herdewijn P, Secrist JA, Tiwari KN, Mohanram A, Harden TK, Boyer JL, Jacobson KA.. (1999) Structure-activity relationships of bisphosphate nucleotide derivatives as P2Y1 receptor antagonists and partial agonists., 42 (9): [PMID:10229631] [10.1021/jm980657j] |
Source
Source(1):