ID: ALA1570427
Chembl Id: CHEMBL1570427
PubChem CID: 1730304
Max Phase: Preclinical
Molecular Formula: C19H17NO3S
Molecular Weight: 339.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC
Standard InChI: InChI=1S/C19H17NO3S/c1-12-4-7-14(8-5-12)19-20-18(21)17(24-19)11-13-6-9-15(22-2)16(10-13)23-3/h4-11H,1-3H3/b17-11-
Standard InChI Key: OEZWNIKWUNZGGV-BOPFTXTBSA-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: 339.42 | Molecular Weight (Monoisotopic): 339.0929 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -0.85 |
| 1. PubChem BioAssay data set, |
Source(1):
