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SID49732991 ID: ALA1564451
Chembl Id: CHEMBL1564451
PubChem CID: 3193345
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O4S
Molecular Weight: 394.88
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1cccc(Cl)c1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
Standard InChI: InChI=1S/C18H19ClN2O4S/c19-14-3-1-4-15(11-14)21-18(22)13-6-8-17(9-7-13)26(23,24)20-12-16-5-2-10-25-16/h1,3-4,6-9,11,16,20H,2,5,10,12H2,(H,21,22)
Standard InChI Key: WCIKUUNZODNPOW-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: 394.88Molecular Weight (Monoisotopic): 394.0754AlogP: 3.05#Rotatable Bonds: 6Polar Surface Area: 84.50Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.79CX Basic pKa: ┄CX LogP: 2.92CX LogD: 2.92Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.79Np Likeness Score: -1.79
References 1. PubChem BioAssay data set,
