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

ID: ALA4207217

Chembl Id: CHEMBL4207217

PubChem CID: 145978142

Max Phase: Preclinical

Molecular Formula: C21H16BrClN4O2S

Molecular Weight: 503.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1sc(N2CCOCC2)nc1-c1ccc(Cl)cc1)c1cnc2ccc(Br)cn12

Standard InChI:  InChI=1S/C21H16BrClN4O2S/c22-14-3-6-17-24-11-16(27(17)12-14)19(28)20-18(13-1-4-15(23)5-2-13)25-21(30-20)26-7-9-29-10-8-26/h1-6,11-12H,7-10H2

Standard InChI Key:  FWQWDAJDROZYTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4207217

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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: 503.81

Molecular Weight (Monoisotopic): 501.9866

AlogP: 4.94

#Rotatable Bonds: 4

Polar Surface Area: 59.73

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.48

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -2.03

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