N-(4-(7-(1-acetyl-1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridin-3-yl)phenyl)-5-nitrofuran-2-carboxamide

ID: ALA5282555

Max Phase: Preclinical

Molecular Formula: C25H21N5O5

Molecular Weight: 471.47

Names and Identifiers

Canonical SMILES:  CC(=O)N1CC=C(c2ccn3c(-c4ccc(NC(=O)c5ccc([N+](=O)[O-])o5)cc4)cnc3c2)CC1

Standard InChI:  InChI=1S/C25H21N5O5/c1-16(31)28-11-8-17(9-12-28)19-10-13-29-21(15-26-23(29)14-19)18-2-4-20(5-3-18)27-25(32)22-6-7-24(35-22)30(33)34/h2-8,10,13-15H,9,11-12H2,1H3,(H,27,32)

Standard InChI Key:  VLRJSYPGGVKGLV-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2   2   1   3  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5282555

   ---

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: 471.47

Molecular Weight (Monoisotopic): 471.1543

AlogP: 4.39

#Rotatable Bonds: 5

Polar Surface Area: 122.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.62

CX Basic pKa: 5.88

CX LogP: 2.11

CX LogD: 2.10

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

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