ID: ALA1561204
Chembl Id: CHEMBL1561204
PubChem CID: 5759278
Max Phase: Preclinical
Molecular Formula: C16H16N2OS3
Molecular Weight: 348.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCS/C1=C/C=C1/SC(=S)N(Cc2ccccc2)C1=O
Standard InChI: InChI=1S/C16H16N2OS3/c1-17-9-10-21-14(17)8-7-13-15(19)18(16(20)22-13)11-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3/b13-7+,14-8+
Standard InChI Key: FRMWPDYHAMVPCH-FNCQTZNRSA-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: 348.52 | Molecular Weight (Monoisotopic): 348.0425 | AlogP: 3.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.86 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -1.47 |
| 1. PubChem BioAssay data set, |
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