(6-bromoimidazo[1,2-a]pyridin-3-yl)(4-phenyl-2-(phenylamino)thiazol-5-yl)methanone

ID: ALA4204226

Chembl Id: CHEMBL4204226

PubChem CID: 145977564

Max Phase: Preclinical

Molecular Formula: C23H15BrN4OS

Molecular Weight: 475.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1sc(Nc2ccccc2)nc1-c1ccccc1)c1cnc2ccc(Br)cn12

Standard InChI:  InChI=1S/C23H15BrN4OS/c24-16-11-12-19-25-13-18(28(19)14-16)21(29)22-20(15-7-3-1-4-8-15)27-23(30-22)26-17-9-5-2-6-10-17/h1-14H,(H,26,27)

Standard InChI Key:  TVKRJRSZKXKPOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4204226

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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: 475.37

Molecular Weight (Monoisotopic): 474.0150

AlogP: 6.19

#Rotatable Bonds: 5

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: 12.41

CX Basic pKa: 4.48

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: -1.74

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