(6-Bromoimidazo[1,2-a]pyridin-3-yl)(4-methyl-2-(p-tolylamino)thiazol-5-yl)methanone

ID: ALA4203396

Chembl Id: CHEMBL4203396

PubChem CID: 145978692

Max Phase: Preclinical

Molecular Formula: C19H15BrN4OS

Molecular Weight: 427.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Nc2nc(C)c(C(=O)c3cnc4ccc(Br)cn34)s2)cc1

Standard InChI:  InChI=1S/C19H15BrN4OS/c1-11-3-6-14(7-4-11)23-19-22-12(2)18(26-19)17(25)15-9-21-16-8-5-13(20)10-24(15)16/h3-10H,1-2H3,(H,22,23)

Standard InChI Key:  MATXBQCYJIHSDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4203396

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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: 427.33

Molecular Weight (Monoisotopic): 426.0150

AlogP: 5.14

#Rotatable Bonds: 4

Polar Surface Area: 59.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.90

CX Basic pKa: 4.49

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: -2.08

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