N-(2-aminoethyl)-2-(aminomethyl)-3-(2,6-difluorophenyl)-2-[(2,6-difluorophenyl)methyl]propanamide

ID: ALA4540732

Chembl Id: CHEMBL4540732

PubChem CID: 155549902

Max Phase: Preclinical

Molecular Formula: C19H21F4N3O

Molecular Weight: 383.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCNC(=O)C(CN)(Cc1c(F)cccc1F)Cc1c(F)cccc1F

Standard InChI:  InChI=1S/C19H21F4N3O/c20-14-3-1-4-15(21)12(14)9-19(11-25,18(27)26-8-7-24)10-13-16(22)5-2-6-17(13)23/h1-6H,7-11,24-25H2,(H,26,27)

Standard InChI Key:  CUVJHOOOFVKAKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4540732

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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: 383.39

Molecular Weight (Monoisotopic): 383.1621

AlogP: 2.05

#Rotatable Bonds: 8

Polar Surface Area: 81.14

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.39

CX LogP: 2.54

CX LogD: -0.80

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.58

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