ID: ALA4588332

Max Phase: Preclinical

Molecular Formula: C19H23Br4N3

Molecular Weight: 613.03

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCNCC(CN)(Cc1cc(Br)cc(Br)c1)Cc1cc(Br)cc(Br)c1

Standard InChI:  InChI=1S/C19H23Br4N3/c20-15-3-13(4-16(21)7-15)9-19(11-25,12-26-2-1-24)10-14-5-17(22)8-18(23)6-14/h3-8,26H,1-2,9-12,24-25H2

Standard InChI Key:  LGVIRFISQBPKGL-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: 613.03

Molecular Weight (Monoisotopic): 608.8625

AlogP: 5.02

#Rotatable Bonds: 9

Polar Surface Area: 64.07

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.81

CX LogP: 5.48

CX LogD: 1.56

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.35

Np Likeness Score: -0.15

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