ChemFOnt: Showing chemical card for Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]- (CFc000229450)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:10 UTC

Chemfont ID

CFc000229450

Molecule Identification

Common Name

Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-

Definition

2-({4-[(4-{[(4-amino-2-imino-2,3-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutyl}-C-hydroxycarbonimidoyl)benzoic acid belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review very few articles have been published on 2-({4-[(4-{[(4-amino-2-imino-2,3-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutyl}-C-hydroxycarbonimidoyl)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({4-[(4-{[(4-amino-2-imino-2,3-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutyl}-C-hydroxycarbonimidoyl)benzoate	Generator
Talotrexin	MeSH
N(alpha)-(4-Amino-4-deoxypteroyl)-N(delta)-hemiphthaloyl-L-ornithine	MeSH

Chemical Formula

C₂₇H₂₇N₉O₆

Average Molecular Weight

573.57

Monoisotopic Molecular Weight

573.208429625

IUPAC Name

2-({4-carboxy-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]butyl}carbamoyl)benzoic acid

Traditional Name

2-({4-carboxy-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]butyl}carbamoyl)benzoic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=NC=C(CNC3=CC=C(C=C3)C(=O)NC(CCCNC(=O)C3=CC=CC=C3C(O)=O)C(O)=O)N=C2C(N)=N1

InChI Identifier

InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)

InChI Key

NYQPLPNEESYGNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

Hippuric acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Pteridine
Aminobenzamide
Aminobenzoic acid or derivatives
Benzoic acid
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Aralkylamine
Secondary aliphatic/aromatic amine
Aminopyrimidine
Imidolactam
Pyrazine
Dicarboxylic acid or derivatives
Pyrimidine
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Secondary amine
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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	0.033 g/L	ALOGPS
logP	0.35	ALOGPS
logP	0.11	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	248.43 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	154.27 m³·mol⁻¹	ChemAxon
Polarizability	57.42 Å³	ChemAxon
Number of Rings	4	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

HMDB0258701

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

320181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

360682

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]- (CFc000229450)

MOL for CFc000229450 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

3D MOL for CFc000229450 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

3D SDF for CFc000229450 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

3D-SDF for CFc000229450 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

PDB for CFc000229450 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

3D PDB for CFc000229450 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

SMILES for CFc000229450 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

INCHI for CFc000229450 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

Structure for CFc000229450 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

3D Structure for CFc000229450 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)