ID: ALA4544472

Max Phase: Preclinical

Molecular Formula: C27H29N3O

Molecular Weight: 411.55

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCNC(=O)C(CN)(Cc1cccc2ccccc12)Cc1cccc2ccccc12

Standard InChI:  InChI=1S/C27H29N3O/c28-15-16-30-26(31)27(19-29,17-22-11-5-9-20-7-1-3-13-24(20)22)18-23-12-6-10-21-8-2-4-14-25(21)23/h1-14H,15-19,28-29H2,(H,30,31)

Standard InChI Key:  YRHPBLOLNHRDSQ-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: 411.55

Molecular Weight (Monoisotopic): 411.2311

AlogP: 3.80

#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: 3.94

CX LogD: 0.61

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.30

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