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

ID: ALA4212097

Chembl Id: CHEMBL4212097

PubChem CID: 145965759

Max Phase: Preclinical

Molecular Formula: C21H17ClN4O2S

Molecular Weight: 424.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1sc(N2CCOCC2)nc1-c1ccc(Cl)cc1)c1cnc2ccccn12

Standard InChI:  InChI=1S/C21H17ClN4O2S/c22-15-6-4-14(5-7-15)18-20(29-21(24-18)25-9-11-28-12-10-25)19(27)16-13-23-17-3-1-2-8-26(16)17/h1-8,13H,9-12H2

Standard InChI Key:  UHRZOGNKLDKBRU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4212097

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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: 424.91

Molecular Weight (Monoisotopic): 424.0761

AlogP: 4.18

#Rotatable Bonds: 4

Polar Surface Area: 59.73

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.54

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -2.15

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