Imidazo[1,2-a]pyridin-3-yl(4-methyl-2-(phenylamino)thiazol-5-yl)methanone

ID: ALA4211571

Chembl Id: CHEMBL4211571

PubChem CID: 145965739

Max Phase: Preclinical

Molecular Formula: C18H14N4OS

Molecular Weight: 334.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(Nc2ccccc2)sc1C(=O)c1cnc2ccccn12

Standard InChI:  InChI=1S/C18H14N4OS/c1-12-17(24-18(20-12)21-13-7-3-2-4-8-13)16(23)14-11-19-15-9-5-6-10-22(14)15/h2-11H,1H3,(H,20,21)

Standard InChI Key:  DEEWPXGZBWFKAJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4211571

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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: 334.40

Molecular Weight (Monoisotopic): 334.0888

AlogP: 4.07

#Rotatable Bonds: 4

Polar Surface Area: 59.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.55

CX Basic pKa: 4.55

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -2.17

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