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

ID: ALA4217984

Chembl Id: CHEMBL4217984

PubChem CID: 145968925

Max Phase: Preclinical

Molecular Formula: C20H19N5O2S

Molecular Weight: 393.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nc(N(C)C)c(C(=O)c3cnc4ccccn34)s2)cc1

Standard InChI:  InChI=1S/C20H19N5O2S/c1-24(2)19-18(17(26)15-12-21-16-6-4-5-11-25(15)16)28-20(23-19)22-13-7-9-14(27-3)10-8-13/h4-12H,1-3H3,(H,22,23)

Standard InChI Key:  YYRWKHSUWOQQJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4217984

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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: 393.47

Molecular Weight (Monoisotopic): 393.1259

AlogP: 3.84

#Rotatable Bonds: 6

Polar Surface Area: 71.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.36

CX Basic pKa: 4.54

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.86

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