Ethyl 5-(6-bromoimidazo[1,2-a]pyridine-3-carbonyl)-4-methyl-2-(phenylamino)thiophene-3-carboxylate

ID: ALA4213059

Chembl Id: CHEMBL4213059

PubChem CID: 145964413

Max Phase: Preclinical

Molecular Formula: C22H18BrN3O3S

Molecular Weight: 484.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(Nc2ccccc2)sc(C(=O)c2cnc3ccc(Br)cn23)c1C

Standard InChI:  InChI=1S/C22H18BrN3O3S/c1-3-29-22(28)18-13(2)20(30-21(18)25-15-7-5-4-6-8-15)19(27)16-11-24-17-10-9-14(23)12-26(16)17/h4-12,25H,3H2,1-2H3

Standard InChI Key:  NZASTSOWNIDXGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4213059

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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: 484.38

Molecular Weight (Monoisotopic): 483.0252

AlogP: 5.62

#Rotatable Bonds: 6

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.88

CX Basic pKa: 4.51

CX LogP: 6.60

CX LogD: 6.60

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -1.61

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