| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706409
Max Phase: Preclinical
Molecular Formula: C10H15N5O8P2S
Molecular Weight: 427.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)S1
Standard InChI: InChI=1S/C10H15N5O8P2S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(23-25(19,20)21)6(26-7)2-22-24(16,17)18/h3-7H,1-2H2,(H2,11,12,13)(H2,16,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1
Standard InChI Key: HEYHWCIASKGSFO-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: 427.27 | Molecular Weight (Monoisotopic): 427.0117 | AlogP: 0.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 203.14 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.74 | CX Basic pKa: 5.02 | CX LogP: -3.53 | CX LogD: -7.85 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.39 | Np Likeness Score: 0.42 |
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):