N-methyl-N-(1-(2-((1-methyl-1H-pyrazol-5-yl)amino)benzoyl)piperidin-4-yl)-2-trifluoromethyl-4-fluoro-benzamide

ID: ALA4644288

PubChem CID: 147359459

Max Phase: Preclinical

Molecular Formula: C25H25F4N5O2

Molecular Weight: 503.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1

Standard InChI:  InChI=1S/C25H25F4N5O2/c1-32(23(35)18-8-7-16(26)15-20(18)25(27,28)29)17-10-13-34(14-11-17)24(36)19-5-3-4-6-21(19)31-22-9-12-30-33(22)2/h3-9,12,15,17,31H,10-11,13-14H2,1-2H3

Standard InChI Key:  DGYPDRAGFZNVOC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4644288

   ---

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: 503.50

Molecular Weight (Monoisotopic): 503.1944

AlogP: 4.70

#Rotatable Bonds: 5

Polar Surface Area: 70.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.26

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.51

Np Likeness Score: -1.97

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