[2-(hexylamino)-2-oxo-ethyl]-dimethyl-[2-[2-(4-propanoylphenoxy)phenoxy]ethyl]ammonium;bromide

ID: ALA5271102

Chembl Id: CHEMBL5271102

Max Phase: Preclinical

Molecular Formula: C27H39BrN2O4

Molecular Weight: 455.62

Names and Identifiers

Canonical SMILES:  CCCCCCNC(=O)C[N+](C)(C)CCOc1ccccc1Oc1ccc(C(=O)CC)cc1.[Br-]

Standard InChI:  InChI=1S/C27H38N2O4.BrH/c1-5-7-8-11-18-28-27(31)21-29(3,4)19-20-32-25-12-9-10-13-26(25)33-23-16-14-22(15-17-23)24(30)6-2;/h9-10,12-17H,5-8,11,18-21H2,1-4H3;1H

Standard InChI Key:  NGMPFSKHIFVXRI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 455.62

Molecular Weight (Monoisotopic): 455.2904

AlogP: 5.22

#Rotatable Bonds: 15

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.54

CX LogD: 0.54

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: -0.36

References

1. Yang R, Hou E, Cheng W, Yan X, Zhang T, Li S, Yao H, Liu J, Guo Y..  (2022)  Membrane-Targeting Neolignan-Antimicrobial Peptide Mimic Conjugates to Combat Methicillin-Resistant Staphylococcus aureus (MRSA) Infections.,  65  (24.0): [PMID:36512751] [10.1021/acs.jmedchem.2c01674]

Source

Source(1):

• Scientific Literature