[2-[2-allyl-6-(4-propanoylphenoxy)phenoxy]ethylsulfanyl-amino-methylene]ammonium;bromide

ID: ALA5284695

Chembl Id: CHEMBL5284695

Max Phase: Preclinical

Molecular Formula: C21H25BrN2O3S

Molecular Weight: 384.50

Names and Identifiers

Canonical SMILES:  Br.C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCSC(=N)N

Standard InChI:  InChI=1S/C21H24N2O3S.BrH/c1-3-6-16-7-5-8-19(20(16)25-13-14-27-21(22)23)26-17-11-9-15(10-12-17)18(24)4-2;/h3,5,7-12H,1,4,6,13-14H2,2H3,(H3,22,23);1H

Standard InChI Key:  MMQOTICGOOXJFX-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: 384.50

Molecular Weight (Monoisotopic): 384.1508

AlogP: 4.81

#Rotatable Bonds: 10

Polar Surface Area: 85.40

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.56

CX LogP: 4.65

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.20

Np Likeness Score: -0.42

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