(6-bromoimidazo[1,2-a]pyridin-3-yl)(2-((4-chlorophenyl)amino)-4-(dimethylamino)thiazol-5-yl)methanone

ID: ALA4206279

Chembl Id: CHEMBL4206279

PubChem CID: 145976891

Max Phase: Preclinical

Molecular Formula: C19H15BrClN5OS

Molecular Weight: 476.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cnc2ccc(Br)cn12

Standard InChI:  InChI=1S/C19H15BrClN5OS/c1-25(2)18-17(28-19(24-18)23-13-6-4-12(21)5-7-13)16(27)14-9-22-15-8-3-11(20)10-26(14)15/h3-10H,1-2H3,(H,23,24)

Standard InChI Key:  LKCUBHWOOVFNOL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4206279

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 476.79

Molecular Weight (Monoisotopic): 474.9869

AlogP: 5.25

#Rotatable Bonds: 5

Polar Surface Area: 62.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.19

CX Basic pKa: 4.47

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -2.00

References

1. Vasu KK, Digwal CS, Pandya AN, Pandya DH, Sharma JA, Patel S, Agarwal M..  (2017)  Imidazo[1,2-a]pyridines linked with thiazoles/thiophene motif through keto spacer as potential cytotoxic agents and NF-κB inhibitors.,  27  (24): [PMID:29138027] [10.1016/j.bmcl.2017.10.060]

Source

Source(1):

• Scientific Literature