| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144477
Max Phase: Preclinical
Molecular Formula: C11H17N5O10P2
Molecular Weight: 441.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C11H17N5O10P2/c1-23-8-7(26-28(20,21)22)5(2-24-27(17,18)19)25-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11H,2H2,1H3,(H2,12,13,14)(H2,17,18,19)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1
Standard InChI Key: WEJBMWNYMQAWBL-IOSLPCCCSA-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: 441.23 | Molecular Weight (Monoisotopic): 441.0451 | AlogP: -1.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 221.60 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.51 | CX Basic pKa: 4.75 | CX LogP: -3.83 | CX LogD: -9.28 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.32 | Np Likeness Score: 1.06 |
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):