ID: ALA1348837
Chembl Id: CHEMBL1348837
Cas Number: 22504-08-1
PubChem CID: 2404883
Max Phase: Preclinical
Molecular Formula: C14H12ClNOS
Molecular Weight: 277.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCl)Nc1ccccc1Sc1ccccc1
Standard InChI: InChI=1S/C14H12ClNOS/c15-10-14(17)16-12-8-4-5-9-13(12)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
Standard InChI Key: NSQCHYBQXPMOKS-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: 277.78 | Molecular Weight (Monoisotopic): 277.0328 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.46 | CX Basic pKa: ┄ | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -1.70 |
| 1. PubChem BioAssay data set, |
| 2. Sarmiento GP, Vitale RG, Afeltra J, Moltrasio GY, Moglioni AG.. (2011) Synthesis and antifungal activity of some substituted phenothiazines and related compounds., 46 (1): [PMID:21093111] [10.1016/j.ejmech.2010.10.019] |
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