| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706406
Max Phase: Preclinical
Molecular Formula: C12H20N6O8P2
Molecular Weight: 438.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nc(N)nc2c1ncn2[C@@H]1C[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)C1
Standard InChI: InChI=1S/C12H20N6O8P2/c1-14-10-9-11(17-12(13)16-10)18(5-15-9)7-2-6(4-25-27(19,20)21)8(3-7)26-28(22,23)24/h5-8H,2-4H2,1H3,(H2,19,20,21)(H2,22,23,24)(H3,13,14,16,17)/t6-,7-,8+/m1/s1
Standard InChI Key: IHQMVABLPLRMMJ-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: 438.27 | Molecular Weight (Monoisotopic): 438.0818 | AlogP: -0.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 215.17 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.41 | CX Basic pKa: 7.11 | CX LogP: -3.86 | CX LogD: -7.86 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.31 | Np Likeness Score: 0.31 |
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):