ID: ALA1488460
Chembl Id: CHEMBL1488460
PubChem CID: 1327166
Max Phase: Preclinical
Molecular Formula: C19H16N2O2S2
Molecular Weight: 368.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1OC
Standard InChI: InChI=1S/C19H16N2O2S2/c1-22-13-8-7-12(11-14(13)23-2)19-20-17(15-5-3-9-24-15)18(21-19)16-6-4-10-25-16/h3-11H,1-2H3,(H,20,21)
Standard InChI Key: HFGNIDNKDQDTGT-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: 368.48 | Molecular Weight (Monoisotopic): 368.0653 | AlogP: 5.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.46 | CX Basic pKa: 4.23 | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.50 | Np Likeness Score: -1.03 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
