ID: ALA1550764
Chembl Id: CHEMBL1550764
PubChem CID: 2974122
Max Phase: Preclinical
Molecular Formula: C16H18N2O4S
Molecular Weight: 334.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNC(=O)c2ccccc2NS(C)(=O)=O)cc1
Standard InChI: InChI=1S/C16H18N2O4S/c1-22-13-9-7-12(8-10-13)11-17-16(19)14-5-3-4-6-15(14)18-23(2,20)21/h3-10,18H,11H2,1-2H3,(H,17,19)
Standard InChI Key: AERQEOQNVDDRES-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: 334.40 | Molecular Weight (Monoisotopic): 334.0987 | AlogP: 2.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.50 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.19 | CX Basic pKa: ┄ | CX LogP: 0.99 | CX LogD: 0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.59 |
| 1. PubChem BioAssay data set, |
Source(1):
