ChemFOnt: Showing chemical card for Bortezomib metabolite M23 or M24 (2) (CFc000041670)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:47 UTC

Chemfont ID

CFc000041670

Molecule Identification

Common Name

Bortezomib metabolite M23 or M24 (2)

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-{[hydroxy(pyrazin-2-yl)methylidene]amino}-N-(3-methylbut-2-en-1-yl)-3-phenylpropanimidate	Generator

Chemical Formula

C₁₉H₂₂N₄O₂

Average Molecular Weight

338.4036

Monoisotopic Molecular Weight

338.174275968

IUPAC Name

(2S)-N-(3-methylbut-2-en-1-yl)-3-phenyl-2-(pyrazin-2-ylformamido)propanamide

Traditional Name

(2S)-N-(3-methylbut-2-en-1-yl)-3-phenyl-2-(pyrazin-2-ylformamido)propanamide

CAS Registry Number

Not Available

SMILES

CC(C)=CCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1

InChI Identifier

InChI=1S/C19H22N4O2/c1-14(2)8-9-22-18(24)16(12-15-6-4-3-5-7-15)23-19(25)17-13-20-10-11-21-17/h3-8,10-11,13,16H,9,12H2,1-2H3,(H,22,24)(H,23,25)/t16-/m0/s1

InChI Key

HRTUPFKOFWTBTM-INIZCTEOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Pyrazine
Heteroaromatic compound
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061251)

Organ

Kidney (HMDB: HMDB0061251)
Liver (HMDB: HMDB0061251)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061251)

Cellular substructure

Cytoplasm (HMDB: HMDB0061251)

Source

Endogenous

Endogenous (HMDB: HMDB0061251)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.037 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.48	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.55	ChemAxon
pKa (Strongest Basic)	-0.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.38 m³·mol⁻¹	ChemAxon
Polarizability	36.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0061251

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 Bortezomib metabolite M23 or M24 (2) (CFc000041670)

MOL for CFc000041670 (Bortezomib metabolite M23 or M24 (2))

3D MOL for CFc000041670 (Bortezomib metabolite M23 or M24 (2))

3D SDF for CFc000041670 (Bortezomib metabolite M23 or M24 (2))

3D-SDF for CFc000041670 (Bortezomib metabolite M23 or M24 (2))

PDB for CFc000041670 (Bortezomib metabolite M23 or M24 (2))

3D PDB for CFc000041670 (Bortezomib metabolite M23 or M24 (2))

SMILES for CFc000041670 (Bortezomib metabolite M23 or M24 (2))

INCHI for CFc000041670 (Bortezomib metabolite M23 or M24 (2))

Structure for CFc000041670 (Bortezomib metabolite M23 or M24 (2))

3D Structure for CFc000041670 (Bortezomib metabolite M23 or M24 (2))