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SID144241331 ID: ALA2144199
Chembl Id: CHEMBL2144199
PubChem CID: 2881089
Max Phase: Preclinical
Molecular Formula: C22H18BrCl2N3O
Molecular Weight: 410.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Br.N=c1n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2n1Cc1ccccc1
Standard InChI: InChI=1S/C22H17Cl2N3O.BrH/c23-17-11-10-16(12-18(17)24)21(28)14-27-20-9-5-4-8-19(20)26(22(27)25)13-15-6-2-1-3-7-15;/h1-12,25H,13-14H2;1H
Standard InChI Key: SBKJOACFWRMUPE-UHFFFAOYSA-N
Associated Targets(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: 410.30Molecular Weight (Monoisotopic): 409.0749AlogP: 5.16#Rotatable Bonds: 5Polar Surface Area: 50.78Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 7.57CX LogP: 5.37CX LogD: 4.97Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.45Np Likeness Score: -1.19
References 1. PubChem BioAssay data set,