ID: ALA2376127
Chembl Id: CHEMBL2376127
PubChem CID: 136088911
Max Phase: Preclinical
Molecular Formula: C16H15N3O11S2
Molecular Weight: 489.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(CCC(=O)O)c(C(=O)O)c1O
Standard InChI: InChI=1S/C16H15N3O11S2/c1-7-14(22)13(16(23)24)9(3-5-12(20)21)15(17-7)19-18-10-6-8(31(25,26)27)2-4-11(10)32(28,29)30/h2,4,6,22H,3,5H2,1H3,(H,20,21)(H,23,24)(H,25,26,27)(H,28,29,30)/b19-18+
Standard InChI Key: JVLMINHJSKVKEK-VHEBQXMUSA-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: 489.44 | Molecular Weight (Monoisotopic): 489.0148 | AlogP: 1.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 241.18 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -3.27 | CX Basic pKa: ┄ | CX LogP: -2.22 | CX LogD: -9.05 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.26 | Np Likeness Score: -0.31 |
| 1. Jung KY, Cho JH, Lee JS, Kim HJ, Kim YC.. (2013) Synthesis and structure-activity relationships of carboxylic acid derivatives of pyridoxal as P2X receptor antagonists., 21 (9): [PMID:23510563] [10.1016/j.bmc.2013.01.073] |
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