3-[2-allyl-6-(4-propanoylphenoxy)phenoxy]propyl-[2-(hexylamino)-2-oxo-ethyl]-dimethyl-ammonium;bromide

ID: ALA5276669

Chembl Id: CHEMBL5276669

Max Phase: Preclinical

Molecular Formula: C31H45BrN2O4

Molecular Weight: 509.71

Names and Identifiers

Canonical SMILES:  C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCC[N+](C)(C)CC(=O)NCCCCCC.[Br-]

Standard InChI:  InChI=1S/C31H44N2O4.BrH/c1-6-9-10-11-21-32-30(35)24-33(4,5)22-13-23-36-31-26(14-7-2)15-12-16-29(31)37-27-19-17-25(18-20-27)28(34)8-3;/h7,12,15-20H,2,6,8-11,13-14,21-24H2,1,3-5H3;1H

Standard InChI Key:  UITAKWZWNYLDRK-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: 509.71

Molecular Weight (Monoisotopic): 509.3374

AlogP: 6.34

#Rotatable Bonds: 18

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.70

CX LogD: 1.70

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.11

Np Likeness Score: -0.15

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