ChemFOnt: Showing chemical card for 2-(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid (CFc000123968)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:49:57 UTC

Chemfont ID

CFc000123968

Molecule Identification

Common Name

2-(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid

Definition

2-(1-{[(1-{3-[(e)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(1-{[(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid. It is generated by cyp1a2, cyp2a6, cyp2b6, cyp2c8, cyp2c9, cyp2d6, and cyp3a4 enzymes via an aromatic-hydroxylation-of-fused-benzene-ring-pattern1 reaction. This aromatic-hydroxylation-of-fused-benzene-ring-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1-{[(1-{3-[(e)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetate	Generator
2-(1-{[(1-{3-[(e)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulphanyl]methyl}cyclopropyl)acetate	Generator
2-(1-{[(1-{3-[(e)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulphanyl]methyl}cyclopropyl)acetic acid	Generator

Chemical Formula

C₃₅H₃₆ClNO₄S

Average Molecular Weight

602.19

Monoisotopic Molecular Weight

601.2053575

IUPAC Name

2-(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid

Traditional Name

(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=NC2=CC(Cl)=C(O)C=C2C=C1)C1=CC(=CC=C1)C(CCC1=CC=CC=C1C(C)(C)O)SCC1(CC(O)=O)CC1

InChI Identifier

InChI=1S/C35H36ClNO4S/c1-34(2,41)28-9-4-3-7-24(28)12-15-32(42-22-35(16-17-35)21-33(39)40)26-8-5-6-23(18-26)10-13-27-14-11-25-19-31(38)29(36)20-30(25)37-27/h3-11,13-14,18-20,32,38,41H,12,15-17,21-22H2,1-2H3,(H,39,40)/b13-10+

InChI Key

MHDIRQMKBMRSFJ-JLHYYAGUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Aryl chloride
Aryl halide
Cyclic alcohol
Tertiary alcohol
Vinylogous acid
Tertiary aliphatic amine
1,2-aminoalcohol
Tertiary amine
Ketone
Secondary alcohol
Polyol
Amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Alcohol
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0143559)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.2e-05 g/L	ALOGPS
logP	6.83	ALOGPS
logP	8.14	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	4.43	ChemAxon
pKa (Strongest Basic)	3.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.65 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	171.48 m³·mol⁻¹	ChemAxon
Polarizability	67.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0143559

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid (CFc000123968)

MOL for CFc000123968 (2-(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid)

3D MOL for CFc000123968 (2-(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid)

3D SDF for CFc000123968 (2-(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid)

3D-SDF for CFc000123968 (2-(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid)

PDB for CFc000123968 (2-(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid)

3D PDB for CFc000123968 (2-(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid)

SMILES for CFc000123968 (2-(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid)

INCHI for CFc000123968 (2-(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid)

Structure for CFc000123968 (2-(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid)

3D Structure for CFc000123968 (2-(1-{[(1-{3-[(E)-2-(7-chloro-6-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid)