N-(2-aminoethyl)-2-cyano-3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanamide

ID: ALA4465493

Chembl Id: CHEMBL4465493

PubChem CID: 155531101

Max Phase: Preclinical

Molecular Formula: C21H19F6N3O

Molecular Weight: 443.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CC(Cc1ccc(C(F)(F)F)cc1)(Cc1ccc(C(F)(F)F)cc1)C(=O)NCCN

Standard InChI:  InChI=1S/C21H19F6N3O/c22-20(23,24)16-5-1-14(2-6-16)11-19(13-29,18(31)30-10-9-28)12-15-3-7-17(8-4-15)21(25,26)27/h1-8H,9-12,28H2,(H,30,31)

Standard InChI Key:  JIUNSFKMNZSRRV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4465493

   ---

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: 443.39

Molecular Weight (Monoisotopic): 443.1432

AlogP: 4.09

#Rotatable Bonds: 7

Polar Surface Area: 78.91

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.79

CX Basic pKa: 9.15

CX LogP: 4.36

CX LogD: 2.61

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -0.52

References

1. Paulsen MH, Ausbacher D, Bayer A, Engqvist M, Hansen T, Haug T, Anderssen T, Andersen JH, Sollid JUE, Strøm MB..  (2019)  Antimicrobial activity of amphipathic α,α-disubstituted β-amino amide derivatives against ESBL - CARBA producing multi-resistant bacteria; effect of halogenation, lipophilicity and cationic character.,  183  [PMID:31536892] [10.1016/j.ejmech.2019.111671]

Source

Source(1):

• Scientific Literature