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

ID: ALA4641704

PubChem CID: 156016449

Max Phase: Preclinical

Molecular Formula: C25H26F3N5O2

Molecular Weight: 485.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1

Standard InChI:  InChI=1S/C25H26F3N5O2/c1-31(23(34)17-7-9-18(10-8-17)25(26,27)28)19-12-15-33(16-13-19)24(35)20-5-3-4-6-21(20)30-22-11-14-29-32(22)2/h3-11,14,19,30H,12-13,15-16H2,1-2H3

Standard InChI Key:  AWSDDUNNGCDAHC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4641704

   ---

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: 485.51

Molecular Weight (Monoisotopic): 485.2039

AlogP: 4.56

#Rotatable Bonds: 5

Polar Surface Area: 70.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.26

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.58

Np Likeness Score: -1.90

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