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SID49643876 ID: ALA1433394
Chembl Id: CHEMBL1433394
PubChem CID: 24747033
Max Phase: Preclinical
Molecular Formula: C21H25Cl2N3O2S
Molecular Weight: 417.96
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCN(CC)CCCN(C(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1.Cl
Standard InChI: InChI=1S/C21H24ClN3O2S.ClH/c1-3-24(4-2)12-6-13-25(20(26)19-7-5-14-27-19)21-23-18(15-28-21)16-8-10-17(22)11-9-16;/h5,7-11,14-15H,3-4,6,12-13H2,1-2H3;1H
Standard InChI Key: GVESMTVVFACQAX-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: 417.96Molecular Weight (Monoisotopic): 417.1278AlogP: 5.44#Rotatable Bonds: 9Polar Surface Area: 49.58Molecular Species: BASEHBA: 5HBD: ┄#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 9.84CX LogP: 4.76CX LogD: 2.36Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.47Np Likeness Score: -2.21
References 1. PubChem BioAssay data set,
