ID: ALA5209403
Chembl Id: CHEMBL5209403
PubChem CID: 168297531
Max Phase: Preclinical
Molecular Formula: C14H13N3O6S
Molecular Weight: 351.34
Associated Items:
Canonical SMILES: O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NO
Standard InChI: InChI=1S/C14H13N3O6S/c18-14(15-19)10-16(11-5-4-6-12(9-11)17(20)21)24(22,23)13-7-2-1-3-8-13/h1-9,19H,10H2,(H,15,18)
Standard InChI Key: PPIQJNZVHVNZOD-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 351.34 | Molecular Weight (Monoisotopic): 351.0525 | AlogP: 1.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 129.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.74 | CX Basic pKa: ┄ | CX LogP: 1.29 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: -1.95 |
| 1. Song WQ, Liu ML, Yuan LC, Li SY, Wang YN, Xiao ZP, Zhu HL.. (2022) Synthesis, evaluation and mechanism exploration of 2-(N-(3-nitrophenyl)-N-phenylsulfonyl)aminoacetohydroxamic acids as novel urease inhibitors., 78 [PMID:36332883] [10.1016/j.bmcl.2022.129043] |
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