ID: ALA304765
Chembl Id: CHEMBL304765
PubChem CID: 135444796
Max Phase: Preclinical
Molecular Formula: C14H14N3O11PS2
Molecular Weight: 495.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c2c(c1O)COP(=O)(O)OC2
Standard InChI: InChI=1S/C14H14N3O11PS2/c1-7-13(18)9-5-27-29(19,20)28-6-10(9)14(15-7)17-16-11-4-8(30(21,22)23)2-3-12(11)31(24,25)26/h2-4,18H,5-6H2,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b17-16+
Standard InChI Key: GGJCEYXTBFQGRQ-WUKNDPDISA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 495.38 | Molecular Weight (Monoisotopic): 494.9807 | AlogP: 2.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 222.34 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -3.20 | CX Basic pKa: 1.07 | CX LogP: -3.93 | CX LogD: -6.33 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -0.27 |
| 1. Jacobson KA, Kim YC, Wildman SS, Mohanram A, Harden TK, Boyer JL, King BF, Burnstock G.. (1998) A pyridoxine cyclic phosphate and its 6-azoaryl derivative selectively potentiate and antagonize activation of P2X1 receptors., 41 (13): [PMID:9632352] [10.1021/jm980183o] |
| 2. 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] |
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