| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA324833
Max Phase: Preclinical
Molecular Formula: C14H13ClN3O8PS
Molecular Weight: 449.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c2c(c1O)COP(=O)(O)OC2
Standard InChI: InChI=1S/C14H13ClN3O8PS/c1-7-13(19)9-5-25-27(20,21)26-6-10(9)14(16-7)18-17-12-4-8(28(22,23)24)2-3-11(12)15/h2-4,19H,5-6H2,1H3,(H,20,21)(H,22,23,24)/b18-17+
Standard InChI Key: UYWSCLVIBVQUQC-ISLYRVAYSA-N
Associated Targets(non-human)
P2X purinoceptor 1 52 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: 449.77 | Molecular Weight (Monoisotopic): 448.9849 | AlogP: 3.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 167.97 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -2.99 | CX Basic pKa: 1.07 | CX LogP: -0.38 | CX LogD: -2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -0.37 |
References
| 1. Kim YC, Brown SG, Harden TK, Boyer JL, Dubyak G, King BF, Burnstock G, Jacobson KA.. (2001) Structure-activity relationships of pyridoxal phosphate derivatives as potent and selective antagonists of P2X1 receptors., 44 (3): [PMID:11462975] [10.1021/jm9904203] |
Source
Source(1):