NAV

[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid

Identification

Generic Name
[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
DrugBank Accession Number
DB08717
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 234.2512
Monoisotopic: 234.100442324
Chemical Formula
C12H14N2O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarboxylesteraseNot AvailableAlcaligenes sp.
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 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodiazepines
Sub Class
1,4-benzodiazepines
Direct Parent
1,4-benzodiazepines
Alternative Parents
Alpha amino acids and derivatives / Secondary alkylarylamines / Benzenoids / Tertiary carboxylic acid amides / Lactams / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds
show 3 more
Substituents
1,4-benzodiazepine / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CLWDLBDPVUWYEW-JTQLQIEISA-N
InChI
InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1
IUPAC Name
2-[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILES
[H][C@@]1(CC(O)=O)NC2=CC=CC=C2CN(C)C1=O

References

General References
Not Available
PubChem Compound
11117974
PubChem Substance
99445188
ChemSpider
9293106
ZINC
ZINC000038272443
PDBe Ligand
W22
PDB Entries
2wkw

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 Solubility3.67 mg/mLALOGPS
logP0.39ALOGPS
logP0.24Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)4.42Chemaxon
pKa (Strongest Basic)1.34Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area69.64 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity63.04 m3·mol-1Chemaxon
Polarizability23.6 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8807
Blood Brain Barrier-0.6931
Caco-2 permeable-0.574
P-glycoprotein substrateSubstrate0.7616
P-glycoprotein inhibitor INon-inhibitor0.5987
P-glycoprotein inhibitor IINon-inhibitor0.8342
Renal organic cation transporterNon-inhibitor0.8897
CYP450 2C9 substrateNon-substrate0.774
CYP450 2D6 substrateNon-substrate0.8165
CYP450 3A4 substrateSubstrate0.5701
CYP450 1A2 substrateNon-inhibitor0.7499
CYP450 2C9 inhibitorNon-inhibitor0.7824
CYP450 2D6 inhibitorNon-inhibitor0.9068
CYP450 2C19 inhibitorNon-inhibitor0.7695
CYP450 3A4 inhibitorNon-inhibitor0.9019
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9515
Ames testNon AMES toxic0.7845
CarcinogenicityNon-carcinogens0.9454
BiodegradationNot ready biodegradable0.9897
Rat acute toxicity2.4113 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9883
hERG inhibition (predictor II)Non-inhibitor0.7801
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

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Details1. Carboxylesterase
Kind
Protein
Organism
Alcaligenes sp.
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q7SIA5
Uniprot Name
Carboxylesterase
Molecular Weight
35647.555 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 15, 2010 21:34 / Updated at June 12, 2020 16:52