| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA326334
Max Phase: Preclinical
Molecular Formula: C16H16N3O12PS2
Molecular Weight: 537.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1c(C)nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c2c1COP(=O)(O)OC2
Standard InChI: InChI=1S/C16H16N3O12PS2/c1-8-15(31-9(2)20)11-6-29-32(21,22)30-7-12(11)16(17-8)19-18-13-5-10(33(23,24)25)3-4-14(13)34(26,27)28/h3-5H,6-7H2,1-2H3,(H,21,22)(H,23,24,25)(H,26,27,28)/b19-18+
Standard InChI Key: XPMYHPWFEKFFJU-VHEBQXMUSA-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: 537.42 | Molecular Weight (Monoisotopic): 536.9913 | AlogP: 2.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 228.41 | Molecular Species: ACID | HBA: 12 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -3.23 | CX Basic pKa: | CX LogP: -3.56 | CX LogD: -6.03 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: -0.23 |
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):