N-(4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methyl-3-(trifluoromethyl)phenyl)-5-nitrofuran-2-carboxamide

ID: ALA5290172

Chembl Id: CHEMBL5290172

Max Phase: Preclinical

Molecular Formula: C21H15F3N4O5

Molecular Weight: 460.37

Names and Identifiers

Canonical SMILES:  COc1ccn2c(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)c(C)c3C(F)(F)F)cnc2c1

Standard InChI:  InChI=1S/C21H15F3N4O5/c1-11-14(26-20(29)16-5-6-18(33-16)28(30)31)4-3-13(19(11)21(22,23)24)15-10-25-17-9-12(32-2)7-8-27(15)17/h3-10H,1-2H3,(H,26,29)

Standard InChI Key:  VUYVHVWZYSDRSP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290172

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 460.37

Molecular Weight (Monoisotopic): 460.0995

AlogP: 5.09

#Rotatable Bonds: 5

Polar Surface Area: 111.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.42

CX Basic pKa: 5.51

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.55

References

1. Li H, Ouyang S, Zhang Y, Peng K, Fang W, Liu Z, Wang CY, Zhang X, Wang Y..  (2022)  Structural optimization of Imidazo[1, 2-a]pyridine derivatives for the treatment of gastric cancer via STAT3 signaling pathway.,  244  [PMID:36283181] [10.1016/j.ejmech.2022.114858]

Source

Source(1):

• Scientific Literature