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SID16952464 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:
Names and Identifiers 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
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 277.78Molecular Weight (Monoisotopic): 277.0328AlogP: 4.02#Rotatable Bonds: 4Polar Surface Area: 29.10Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.46CX Basic pKa: ┄CX LogP: 3.94CX LogD: 3.94Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.86Np Likeness Score: -1.70
References 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 ]