NAV

2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID

Identification

Generic Name
2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID
DrugBank Accession Number
DB04723
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 239.294
Monoisotopic: 239.072847365
Chemical Formula
C10H13N3O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarboxypeptidase BNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Guanidines / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Alkylthiols / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alkylthiol / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Guanidine / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Monocyclic benzene moiety / Organic 1,3-dipolar compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YHBCRXAIIVZWEW-MRVPVSSYSA-N
InChI
InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1
IUPAC Name
(2R)-2-{3-[(diaminomethylidene)amino]phenyl}-3-sulfanylpropanoic acid
SMILES
NC(N)=NC1=CC=CC(=C1)[C@@H](CS)C(O)=O

References

General References
Not Available
PubChem Compound
4369579
PubChem Substance
46505717
ChemSpider
3572102
ZINC
ZINC000016051731
PDBe Ligand
L98
PDB Entries
1zg8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.201 mg/mLALOGPS
logP0.52ALOGPS
logP-0.049Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.74Chemaxon
pKa (Strongest Basic)11.16Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area101.7 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity65.82 m3·mol-1Chemaxon
Polarizability24.36 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9457
Blood Brain Barrier+0.8073
Caco-2 permeable-0.6174
P-glycoprotein substrateNon-substrate0.7917
P-glycoprotein inhibitor INon-inhibitor0.9761
P-glycoprotein inhibitor IINon-inhibitor0.8925
Renal organic cation transporterNon-inhibitor0.8084
CYP450 2C9 substrateNon-substrate0.769
CYP450 2D6 substrateNon-substrate0.7564
CYP450 3A4 substrateNon-substrate0.8325
CYP450 1A2 substrateNon-inhibitor0.8713
CYP450 2C9 inhibitorNon-inhibitor0.899
CYP450 2D6 inhibitorNon-inhibitor0.9064
CYP450 2C19 inhibitorNon-inhibitor0.9207
CYP450 3A4 inhibitorNon-inhibitor0.9122
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9882
Ames testNon AMES toxic0.5672
CarcinogenicityNon-carcinogens0.8066
BiodegradationNot ready biodegradable0.8604
Rat acute toxicity2.1726 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9736
hERG inhibition (predictor II)Non-inhibitor0.9699
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f6y-1910000000-7785e68c931a6c74759a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-06r6-0590000000-efbeab4138d50d5dfc85
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0940000000-e62e231654db90f45938
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0910000000-604e877625adfdcf88d6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ko-3900000000-08e0706084dfcf88cf79
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-e9490eccbd9617bb94ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8c-9500000000-b11b9e9aa060d3f028f9
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-150.48637
predicted
DeepCCS 1.0 (2019)
[M+H]+152.88194
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.79448
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Carboxypeptidase B
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
CPB1
Uniprot ID
P15086
Uniprot Name
Carboxypeptidase B
Molecular Weight
47367.11 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52