ID: ALA1562713
Chembl Id: CHEMBL1562713
Cas Number: 1815599-41-7
PubChem CID: 1177253
Max Phase: Preclinical
Molecular Formula: C18H13NO3S2
Molecular Weight: 355.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1cccs1)Nc1scc(-c2ccccc2)c1C(=O)O
Standard InChI: InChI=1S/C18H13NO3S2/c20-15(9-8-13-7-4-10-23-13)19-17-16(18(21)22)14(11-24-17)12-5-2-1-3-6-12/h1-11H,(H,19,20)(H,21,22)/b9-8+
Standard InChI Key: BTURFDFZCYITAI-CMDGGOBGSA-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: 355.44 | Molecular Weight (Monoisotopic): 355.0337 | AlogP: 4.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.71 | CX Basic pKa: ┄ | CX LogP: 5.38 | CX LogD: 2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.53 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. Tedaldi L, Wagner GK. (2014) Beyond substrate analogues: new inhibitor chemotypes for glycosyltransferases, 5 (8): [10.1039/C4MD00086B] |
Source(2):
