ID: ALA4439950

Max Phase: Preclinical

Molecular Formula: C23H21F12N3O

Molecular Weight: 583.42

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCNC(=O)C(CN)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C23H21F12N3O/c24-20(25,26)14-3-12(4-15(7-14)21(27,28)29)9-19(11-37,18(39)38-2-1-36)10-13-5-16(22(30,31)32)8-17(6-13)23(33,34)35/h3-8H,1-2,9-11,36-37H2,(H,38,39)

Standard InChI Key:  PDXAQZPCQRCDCN-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: 583.42

Molecular Weight (Monoisotopic): 583.1493

AlogP: 5.57

#Rotatable Bonds: 8

Polar Surface Area: 81.14

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.75

CX Basic pKa: 10.97

CX LogP: 4.55

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -0.40

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