ID: ALA1569446
Chembl Id: CHEMBL1569446
Cas Number: 864974-69-6
PubChem CID: 7164124
Max Phase: Preclinical
Molecular Formula: C17H18N2O2S
Molecular Weight: 314.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)c1ccsc1NC(=O)c1ccc2c(c1)CCCC2
Standard InChI: InChI=1S/C17H18N2O2S/c1-18-16(21)14-8-9-22-17(14)19-15(20)13-7-6-11-4-2-3-5-12(11)10-13/h6-10H,2-5H2,1H3,(H,18,21)(H,19,20)
Standard InChI Key: DHUOOUHPHAYPMD-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: 314.41 | Molecular Weight (Monoisotopic): 314.1089 | AlogP: 3.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -1.67 |
| 1. PubChem BioAssay data set, |
Source(1):
