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

ID: ALA4635021

PubChem CID: 156014249

Max Phase: Preclinical

Molecular Formula: C28H27F4N3O3

Molecular Weight: 529.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1Nc1ccccc1C(=O)N1CCC(N(C)C(=O)c2ccc(F)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C28H27F4N3O3/c1-34(26(36)20-12-11-18(29)17-22(20)28(30,31)32)19-13-15-35(16-14-19)27(37)21-7-3-4-8-23(21)33-24-9-5-6-10-25(24)38-2/h3-12,17,19,33H,13-16H2,1-2H3

Standard InChI Key:  SUGACIRRQDVQFQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4635021

   ---

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: 529.53

Molecular Weight (Monoisotopic): 529.1989

AlogP: 5.97

#Rotatable Bonds: 6

Polar Surface Area: 61.88

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: 5.98

CX LogD: 5.98

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: -1.48

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