N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE

Identification

Name
N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE
Accession Number
DB07377
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 359.871
Monoisotopic: 359.107039982
Chemical Formula
C15H22ClN3O3S
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMethionine aminopeptidase 2Not 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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Beta amino acids and derivatives
Alternative Parents
3-halobenzoic acids and derivatives / Benzoyl derivatives / Chlorobenzenes / Monosaccharides / Aryl chlorides / Secondary alcohols / Carboxylic acid hydrazides / Sulfenyl compounds / Dialkylthioethers / Organopnictogen compounds
show 5 more
Substituents
3-halobenzoic acid or derivatives / Alcohol / Amine / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzenoid / Benzoic acid or derivatives / Benzoyl / Beta amino acid or derivatives
show 23 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BYBVYIPUGPZRSX-OLZOCXBDSA-N
InChI
InChI=1S/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1
IUPAC Name
N'-[(2S,3R)-3-amino-2-hydroxy-5-(propan-2-ylsulfanyl)pentanoyl]-3-chlorobenzohydrazide
SMILES
[H][[email protected]@](N)(CCSC(C)C)[[email protected]]([H])(O)C(=O)NNC(=O)C1=CC(Cl)=CC=C1

References

General References
Not Available
PubChem Compound
448285
PubChem Substance
99443848
ChemSpider
395131
BindingDB
17594
ChEMBL
CHEMBL352764
ZINC
ZINC000001909912
PDBe Ligand
AO5
PDB Entries
1r58

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 Solubility0.0455 mg/mLALOGPS
logP1.23ALOGPS
logP0.82ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.49ChemAxon
pKa (Strongest Basic)8.37ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area104.45 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity92.98 m3·mol-1ChemAxon
Polarizability37.09 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9823
Blood Brain Barrier+0.742
Caco-2 permeable-0.6422
P-glycoprotein substrateNon-substrate0.5584
P-glycoprotein inhibitor INon-inhibitor0.8774
P-glycoprotein inhibitor IINon-inhibitor0.9574
Renal organic cation transporterNon-inhibitor0.9117
CYP450 2C9 substrateNon-substrate0.7754
CYP450 2D6 substrateNon-substrate0.7985
CYP450 3A4 substrateSubstrate0.5162
CYP450 1A2 substrateNon-inhibitor0.6301
CYP450 2C9 inhibitorNon-inhibitor0.8075
CYP450 2D6 inhibitorNon-inhibitor0.8567
CYP450 2C19 inhibitorNon-inhibitor0.6164
CYP450 3A4 inhibitorNon-inhibitor0.7886
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8606
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.7058
BiodegradationNot ready biodegradable0.9898
Rat acute toxicity2.4353 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9966
hERG inhibition (predictor II)Non-inhibitor0.7642
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Poly(a) rna binding
Specific Function
Cotranslationally removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala...
Gene Name
METAP2
Uniprot ID
P50579
Uniprot Name
Methionine aminopeptidase 2
Molecular Weight
52891.145 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. [PubMed:10592235]

Drug created on September 15, 2010 15:20 / Updated on June 12, 2020 10:52

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