ID: ALA4515238

Max Phase: Preclinical

Molecular Formula: C19H25Br2N3

Molecular Weight: 455.24

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCNCC(CN)(Cc1ccccc1Br)Cc1ccccc1Br

Standard InChI:  InChI=1S/C19H25Br2N3/c20-17-7-3-1-5-15(17)11-19(13-23,14-24-10-9-22)12-16-6-2-4-8-18(16)21/h1-8,24H,9-14,22-23H2

Standard InChI Key:  FTJCIUASGJLQAR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 455.24

Molecular Weight (Monoisotopic): 453.0415

AlogP: 3.49

#Rotatable Bonds: 9

Polar Surface Area: 64.07

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.80

CX LogP: 3.94

CX LogD: 0.03

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -0.31

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