(4-(Dimethylamino)-2-((4-methoxyphenyl)amino)thiazol-5-yl)(6-methylimidazo[1,2-a]-pyridin-3-yl)methanone

ID: ALA4202872

Chembl Id: CHEMBL4202872

PubChem CID: 145978209

Max Phase: Preclinical

Molecular Formula: C21H21N5O2S

Molecular Weight: 407.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nc(N(C)C)c(C(=O)c3cnc4ccc(C)cn34)s2)cc1

Standard InChI:  InChI=1S/C21H21N5O2S/c1-13-5-10-17-22-11-16(26(17)12-13)18(27)19-20(25(2)3)24-21(29-19)23-14-6-8-15(28-4)9-7-14/h5-12H,1-4H3,(H,23,24)

Standard InChI Key:  IQIHTTAYHNYOLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4202872

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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: 407.50

Molecular Weight (Monoisotopic): 407.1416

AlogP: 4.15

#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: 4.83

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.78

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