ID: ALA1494038
Chembl Id: CHEMBL1494038
PubChem CID: 1319216
Max Phase: Preclinical
Molecular Formula: C16H12N2O3S3
Molecular Weight: 376.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(CCSc1nc2ccccc2o1)c1nc2ccccc2s1
Standard InChI: InChI=1S/C16H12N2O3S3/c19-24(20,16-18-12-6-2-4-8-14(12)23-16)10-9-22-15-17-11-5-1-3-7-13(11)21-15/h1-8H,9-10H2
Standard InChI Key: WBHULXDBAWZGRT-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: 376.48 | Molecular Weight (Monoisotopic): 376.0010 | AlogP: 4.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -1.96 |
| 1. PubChem BioAssay data set, |
Source(1):
