| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144485
Max Phase: Preclinical
Molecular Formula: C12H19N5O9P2
Molecular Weight: 439.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
Standard InChI: InChI=1S/C12H19N5O9P2/c1-2-13-11-10-12(15-5-14-11)17(6-16-10)9-3-7(26-28(21,22)23)8(25-9)4-24-27(18,19)20/h5-9H,2-4H2,1H3,(H,13,14,15)(H2,18,19,20)(H2,21,22,23)/t7-,8+,9+/m0/s1
Standard InChI Key: VFEOMJBNUNVQAO-DJLDLDEBSA-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: 439.26 | Molecular Weight (Monoisotopic): 439.0658 | AlogP: 0.13 | #Rotatable Bonds: 8 |
| 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: -3.48 | CX LogD: -7.96 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: 0.48 |
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):