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)

LARGE1 Tbio Glycosyltransferase-like protein LARGE1 (104 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 410.30Molecular Weight (Monoisotopic): 409.0749AlogP: 5.16#Rotatable Bonds: 5
Polar Surface Area: 50.78Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 7.57CX LogP: 5.37CX LogD: 4.97
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.45Np Likeness Score: -1.19

References

1. PubChem BioAssay data set, 

Source

Source(1):