N-methyl-N-(1-(2-((4-cyano)phenylamino)benzoyl)piperidin-4-yl)-2-trifluoromethyl-4-fluoro-benzamide

ID: ALA4632758

PubChem CID: 156009810

Max Phase: Preclinical

Molecular Formula: C28H24F4N4O2

Molecular Weight: 524.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccc(C#N)cc2)CC1

Standard InChI:  InChI=1S/C28H24F4N4O2/c1-35(26(37)22-11-8-19(29)16-24(22)28(30,31)32)21-12-14-36(15-13-21)27(38)23-4-2-3-5-25(23)34-20-9-6-18(17-33)7-10-20/h2-11,16,21,34H,12-15H2,1H3

Standard InChI Key:  NNTRWHBIVTUJEX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4632758

   ---

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: 524.52

Molecular Weight (Monoisotopic): 524.1835

AlogP: 5.84

#Rotatable Bonds: 5

Polar Surface Area: 76.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.00

CX LogD: 6.00

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: -1.82

References

1. Ji D, Zhang W, Xu Y, Zhang JJ..  (2020)  Design, synthesis and biological evaluation of anthranilamide derivatives as potent SMO inhibitors.,  28  (6): [PMID:32063403] [10.1016/j.bmc.2020.115354]

Source

Source(1):

• Scientific Literature