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SID24826480 ID: ALA1603669
Chembl Id: CHEMBL1603669
PubChem CID: 4424226
Max Phase: Preclinical
Molecular Formula: C21H22BrN3OS
Molecular Weight: 444.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)NC(=O)c1ccc(Br)cc1
Standard InChI: InChI=1S/C21H22BrN3OS/c1-13-3-8-18-16(11-13)17-12-24(2)10-9-19(17)25(18)21(27)23-20(26)14-4-6-15(22)7-5-14/h3-8,11,17,19H,9-10,12H2,1-2H3,(H,23,26,27)
Standard InChI Key: PIZSXFVKTPLNGH-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: 444.40Molecular Weight (Monoisotopic): 443.0667AlogP: 4.08#Rotatable Bonds: 1Polar Surface Area: 35.58Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.60CX Basic pKa: 8.22CX LogP: 4.42CX LogD: 3.54Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.67Np Likeness Score: -1.15
References 1. PubChem BioAssay data set,
