ID: ALA1595235
Chembl Id: CHEMBL1595235
PubChem CID: 2296726
Max Phase: Preclinical
Molecular Formula: C13H11NO2S2
Molecular Weight: 277.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCSC1=N/C(=C\C=C\c2ccco2)C(=O)S1
Standard InChI: InChI=1S/C13H11NO2S2/c1-2-9-17-13-14-11(12(15)18-13)7-3-5-10-6-4-8-16-10/h2-8H,1,9H2/b5-3+,11-7-
Standard InChI Key: CPXSSTSRVQBMDA-PGACXJNKSA-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: 277.37 | Molecular Weight (Monoisotopic): 277.0231 | AlogP: 3.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.62 | Np Likeness Score: -1.17 |
| 1. PubChem BioAssay data set, |
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