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ID: ALA1413436
Max Phase: Preclinical
Molecular Formula: C19H20ClN3O3S
Molecular Weight: 405.91
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccccc1N1CCOCC1
Standard InChI: InChI=1S/C19H20ClN3O3S/c1-25-17-7-6-13(20)12-14(17)18(24)22-19(27)21-15-4-2-3-5-16(15)23-8-10-26-11-9-23/h2-7,12H,8-11H2,1H3,(H2,21,22,24,27)
Standard InChI Key: UZNWRLNVWPVRIW-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
Properties Molecular Weight: 405.91Molecular Weight (Monoisotopic): 405.0914AlogP: 3.31#Rotatable Bonds: 4Polar Surface Area: 62.83Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 10.10CX Basic pKa: 0.26CX LogP: 3.95CX LogD: 3.95Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.76Np Likeness Score: -2.09
References 1. PubChem BioAssay data set,
