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

ID: ALA4211161

Chembl Id: CHEMBL4211161

PubChem CID: 145966667

Max Phase: Preclinical

Molecular Formula: C19H16ClN5OS

Molecular Weight: 397.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cnc2ccccn12

Standard InChI:  InChI=1S/C19H16ClN5OS/c1-24(2)18-17(16(26)14-11-21-15-5-3-4-10-25(14)15)27-19(23-18)22-13-8-6-12(20)7-9-13/h3-11H,1-2H3,(H,22,23)

Standard InChI Key:  WMCFBASAXOQQQS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4211161

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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: 397.89

Molecular Weight (Monoisotopic): 397.0764

AlogP: 4.48

#Rotatable Bonds: 5

Polar Surface Area: 62.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.19

CX Basic pKa: 4.54

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -2.13

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