ChemFOnt: Showing chemical card for Chembl4211493 (CFc000237136)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:15 UTC

Chemfont ID

CFc000237136

Molecule Identification

Common Name

Chembl4211493

Definition

CHEMBL4211493 belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups. Based on a literature review very few articles have been published on CHEMBL4211493.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4,6-Dimethylpyrimidin-2-yl)-4-[2-(4-methoxy-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1H-indol-1-yl]benzene-1-sulphonamide	Generator

Chemical Formula

C₃₃H₄₀N₆O₃S

Average Molecular Weight

600.78

Monoisotopic Molecular Weight

600.288260346

IUPAC Name

N-(4,6-dimethylpyrimidin-2-yl)-4-[2-(4-methoxy-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1H-indol-1-yl]benzene-1-sulfonamide

Traditional Name

N-(4,6-dimethylpyrimidin-2-yl)-4-[2-(4-methoxy-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydroindol-1-yl]benzenesulfonamide

CAS Registry Number

Not Available

SMILES

COC1=C(C)C=C(C=C1)C1=CC2=C(CCC(C2)N2CCN(C)CC2)N1C1=CC=C(C=C1)S(=O)(=O)NC1=NC(C)=CC(C)=N1

InChI Identifier

InChI=1S/C33H40N6O3S/c1-22-18-25(6-13-32(22)42-5)31-21-26-20-28(38-16-14-37(4)15-17-38)9-12-30(26)39(31)27-7-10-29(11-8-27)43(40,41)36-33-34-23(2)19-24(3)35-33/h6-8,10-11,13,18-19,21,28H,9,12,14-17,20H2,1-5H3,(H,34,35,36)

InChI Key

MGOJZSOBJZSKPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Diphenylpyrroles

Alternative Parents

Substituents

1,2-diphenylpyrrole
Benzenesulfonamide
Benzenesulfonyl group
Indole or derivatives
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Toluene
N-methylpiperazine
N-alkylpiperazine
Aralkylamine
Monocyclic benzene moiety
Benzenoid
1,4-diazinane
Piperazine
Pyrimidine
Organosulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Ether
Azacycle
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0047 g/L	ALOGPS
logP	4.49	ALOGPS
logP	3.57	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	6.97	ChemAxon
pKa (Strongest Basic)	8.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	181.91 m³·mol⁻¹	ChemAxon
Polarizability	65.82 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0257612

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9688224

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11513431

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Chembl4211493 (CFc000237136)

MOL for CFc000237136 (Chembl4211493)

3D MOL for CFc000237136 (Chembl4211493)

3D SDF for CFc000237136 (Chembl4211493)

3D-SDF for CFc000237136 (Chembl4211493)

PDB for CFc000237136 (Chembl4211493)

3D PDB for CFc000237136 (Chembl4211493)

SMILES for CFc000237136 (Chembl4211493)

INCHI for CFc000237136 (Chembl4211493)

Structure for CFc000237136 (Chembl4211493)

3D Structure for CFc000237136 (Chembl4211493)