| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144482
Max Phase: Preclinical
Molecular Formula: C13H21N5O9P2
Molecular Weight: 453.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
Standard InChI: InChI=1S/C13H21N5O9P2/c1-2-3-14-12-11-13(16-6-15-12)18(7-17-11)10-4-8(27-29(22,23)24)9(26-10)5-25-28(19,20)21/h6-10H,2-5H2,1H3,(H,14,15,16)(H2,19,20,21)(H2,22,23,24)/t8-,9+,10+/m0/s1
Standard InChI Key: XWLUZQMBHMEQRH-IVZWLZJFSA-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: 453.29 | Molecular Weight (Monoisotopic): 453.0815 | AlogP: 0.52 | #Rotatable Bonds: 9 |
| Polar Surface Area: 198.38 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.85 | CX Basic pKa: 4.70 | CX LogP: -2.96 | CX LogD: -7.43 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: 0.38 |
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):