ID: ALA589313
Chembl Id: CHEMBL589313
Cas Number: 423732-11-0
PubChem CID: 877367
Max Phase: Preclinical
Molecular Formula: C17H15N3O3S
Molecular Weight: 341.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NNC(=O)c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C17H15N3O3S/c18-19-17(21)15-10-12-6-4-5-7-13(12)11-16(15)20-24(22,23)14-8-2-1-3-9-14/h1-11,20H,18H2,(H,19,21)
Standard InChI Key: NBSWNEYEAADJGQ-UHFFFAOYSA-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 |
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| Molecular Weight: 341.39 | Molecular Weight (Monoisotopic): 341.0834 | AlogP: 2.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.29 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.79 | CX Basic pKa: 2.47 | CX LogP: 2.00 | CX LogD: 1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.38 | Np Likeness Score: -1.48 |
| 1. Fan C, Clay MD, Deyholos MK, Vederas JC.. (2010) Exploration of inhibitors for diaminopimelate aminotransferase., 18 (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001] |
| 2. PubChem BioAssay data set, |
Source(2):
