| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706408
Max Phase: Preclinical
Molecular Formula: C11H17N5O8P2
Molecular Weight: 409.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1C[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)C1
Standard InChI: InChI=1S/C11H17N5O8P2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-23-25(17,18)19)8(2-7)24-26(20,21)22/h4-8H,1-3H2,(H2,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7-,8+/m1/s1
Standard InChI Key: HELWDBMFSLVIHL-PRJMDXOYSA-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: 409.23 | Molecular Weight (Monoisotopic): 409.0552 | AlogP: -0.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 203.14 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.04 | CX Basic pKa: 5.11 | CX LogP: -3.85 | CX LogD: -7.92 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: 0.59 |
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):