3-(piperidin-1-ylmethyl)-N-(4-(trifluoromethyl)benzyl)benzamide

ID: ALA4093499

Chembl Id: CHEMBL4093499

PubChem CID: 137654241

Max Phase: Preclinical

Molecular Formula: C21H23F3N2O

Molecular Weight: 376.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc(C(F)(F)F)cc1)c1cccc(CN2CCCCC2)c1

Standard InChI:  InChI=1S/C21H23F3N2O/c22-21(23,24)19-9-7-16(8-10-19)14-25-20(27)18-6-4-5-17(13-18)15-26-11-2-1-3-12-26/h4-10,13H,1-3,11-12,14-15H2,(H,25,27)

Standard InChI Key:  DZKGORBEITZGMV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4093499

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 376.42

Molecular Weight (Monoisotopic): 376.1762

AlogP: 4.62

#Rotatable Bonds: 5

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.21

CX LogP: 4.44

CX LogD: 3.57

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.83

Np Likeness Score: -1.68

References

1. Duan H, Li Y, Arora D, Xu D, Lim HY, Wang W..  (2017)  Discovery of a Benzamide Derivative That Protects Pancreatic β-Cells against Endoplasmic Reticulum Stress.,  60  (14): [PMID:28696115] [10.1021/acs.jmedchem.7b00435]

Source

Source(1):

• Scientific Literature