N-methyl-N-(1-(2-((4-carboxylphenyl)amino)benzoyl)piperidin-4-yl)-2-trifluoromethyl-4-fluoro-benzamide

ID: ALA4642779

PubChem CID: 156017414

Max Phase: Preclinical

Molecular Formula: C28H25F4N3O4

Molecular Weight: 543.52

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H25F4N3O4/c1-34(25(36)21-11-8-18(29)16-23(21)28(30,31)32)20-12-14-35(15-13-20)26(37)22-4-2-3-5-24(22)33-19-9-6-17(7-10-19)27(38)39/h2-11,16,20,33H,12-15H2,1H3,(H,38,39)

Standard InChI Key:  YHHSTWFFSXUGJI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4642779

   ---

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: 543.52

Molecular Weight (Monoisotopic): 543.1781

AlogP: 5.66

#Rotatable Bonds: 6

Polar Surface Area: 89.95

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.65

CX Basic pKa: ┄

CX LogP: 5.80

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.39

Np Likeness Score: -1.49

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