2,4-Difluoro-N-(2-methoxy-5-(3-(5-(3-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)benzenesulfonamide

ID: ALA4476850

PubChem CID: 155538572

Max Phase: Preclinical

Molecular Formula: C28H17F5N6O4S

Molecular Weight: 628.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncc(-c2ccc3ncc(-c4nnc(-c5cccc(C(F)(F)F)c5)o4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C28H17F5N6O4S/c1-42-26-21(38-44(40,41)23-7-6-19(29)11-20(23)30)10-17(12-35-26)16-5-8-24-34-13-22(39(24)14-16)27-37-36-25(43-27)15-3-2-4-18(9-15)28(31,32)33/h2-14,38H,1H3

Standard InChI Key:  KQXBBBAYNZNJFM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476850

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 628.54

Molecular Weight (Monoisotopic): 628.0952

AlogP: 6.22

#Rotatable Bonds: 7

Polar Surface Area: 124.51

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.58

CX Basic pKa: 4.36

CX LogP: 4.23

CX LogD: 3.59

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: -1.95

References

1. Yu Y, Han Y, Zhang F, Gao Z, Zhu T, Dong S, Ma M..  (2020)  Design, Synthesis, and Biological Evaluation of Imidazo[1,2-a]pyridine Derivatives as Novel PI3K/mTOR Dual Inhibitors.,  63  (6): [PMID:32069401] [10.1021/acs.jmedchem.9b01736]

Source

Source(1):

• Scientific Literature