ID: ALA251339
Chembl Id: CHEMBL251339
PubChem CID: 24747282
Max Phase: Preclinical
Molecular Formula: C20H15NO5S
Molecular Weight: 381.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1
Standard InChI: InChI=1S/C20H15NO5S/c1-12-6-8-14(26-12)11-21-20(23)13-7-9-16-18(10-13)27(24,25)17-5-3-2-4-15(17)19(16)22/h2-10H,11H2,1H3,(H,21,23)
Standard InChI Key: KNDULOURYNDKHE-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 381.41 | Molecular Weight (Monoisotopic): 381.0671 | AlogP: 2.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.37 | CX Basic pKa: ┄ | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.41 |
| 1. PubChem BioAssay data set, |
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