N-methyl-N-(1-(2-([1,1'-biphenyl]-4-ylamino)benzoyl)piperidin-4-yl)-2-trifluoromethyl-4-fluoro-benzamide

ID: ALA4647112

PubChem CID: 156021677

Max Phase: Preclinical

Molecular Formula: C33H29F4N3O2

Molecular Weight: 575.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccc(-c3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C33H29F4N3O2/c1-39(31(41)27-16-13-24(34)21-29(27)33(35,36)37)26-17-19-40(20-18-26)32(42)28-9-5-6-10-30(28)38-25-14-11-23(12-15-25)22-7-3-2-4-8-22/h2-16,21,26,38H,17-20H2,1H3

Standard InChI Key:  JUUPOXCCHOFKNI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4647112

   ---

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: 575.61

Molecular Weight (Monoisotopic): 575.2196

AlogP: 7.63

#Rotatable Bonds: 6

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.79

CX LogD: 7.79

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -1.45

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