ID: ALA2376128
Chembl Id: CHEMBL2376128
PubChem CID: 136088912
Max Phase: Preclinical
Molecular Formula: C16H15N3O7S
Molecular Weight: 393.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(CCC(=O)O)c(C=O)c1O
Standard InChI: InChI=1S/C16H15N3O7S/c1-9-15(23)13(8-20)12(6-7-14(21)22)16(17-9)19-18-10-2-4-11(5-3-10)27(24,25)26/h2-5,8,23H,6-7H2,1H3,(H,21,22)(H,24,25,26)/b19-18+
Standard InChI Key: CTGVCMFRFFDHNA-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: 393.38 | Molecular Weight (Monoisotopic): 393.0631 | AlogP: 2.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 166.58 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -3.93 | CX Basic pKa: ┄ | CX LogP: 0.78 | CX LogD: -3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -0.16 |
| 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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