| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2219665
Max Phase: Preclinical
Molecular Formula: C14H12ClN4O8P
Molecular Weight: 430.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(/N=N/c2cc([N+](=O)[O-])ccc2Cl)c(COP(=O)(O)O)c(C=O)c1O
Standard InChI: InChI=1S/C14H12ClN4O8P/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-12-4-8(19(22)23)2-3-11(12)15/h2-5,21H,6H2,1H3,(H2,24,25,26)/b18-17+
Standard InChI Key: KVBPUONUZZVJFQ-ISLYRVAYSA-N
Associated Targets(Human)
P2Y purinoceptor 13 9 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: 430.70 | Molecular Weight (Monoisotopic): 430.0081 | AlogP: 3.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 184.81 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.57 | CX Basic pKa: | CX LogP: 3.60 | CX LogD: -0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.19 | Np Likeness Score: -0.39 |
References
| 1. Conroy S, Kindon N, Kellam B, Stocks MJ.. (2016) Drug-like Antagonists of P2Y Receptors-From Lead Identification to Drug Development., 59 (22): [PMID:27413802] [10.1021/acs.jmedchem.5b01972] |
Source
Source(1):