NAV

[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

Identification

Generic Name
[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER
DrugBank Accession Number
DB07956
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 354.829
Monoisotopic: 354.134634941
Chemical Formula
C17H23ClN2O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UChymotrypsin-like elastase family member 1Not 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 valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Valine and derivatives
Alternative Parents
Alpha amino acid amides / Anilides / N-arylamides / Benzaldehydes / Benzoyl derivatives / Chlorobenzenes / Aryl chlorides / Fatty amides / Vinylogous halides / Vinylogous amides
show 7 more
Substituents
Aldehyde / Alpha-amino acid amide / Anilide / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Aryl-aldehyde / Benzaldehyde / Benzenoid / Benzoyl
show 23 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GBHYPZDGTWSQFR-AWEZNQCLSA-N
InChI
InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1
IUPAC Name
tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate
SMILES
[H][C@](NC(=O)OC(C)(C)C)(C(C)C)C(=O)NC1=CC=CC(Cl)=C1C=O

References

General References
Not Available
PubChem Compound
5288602
PubChem Substance
99444427
ChemSpider
4450730
ZINC
ZINC000006762808
PDBe Ligand
ICL
PDB Entries
1inc

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 Solubility0.0134 mg/mLALOGPS
logP3.15ALOGPS
logP4.2Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.36Chemaxon
pKa (Strongest Basic)-6.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area84.5 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity94.03 m3·mol-1Chemaxon
Polarizability35.67 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8766
Blood Brain Barrier+0.8198
Caco-2 permeable-0.5303
P-glycoprotein substrateNon-substrate0.6149
P-glycoprotein inhibitor INon-inhibitor0.6826
P-glycoprotein inhibitor IINon-inhibitor0.922
Renal organic cation transporterNon-inhibitor0.9751
CYP450 2C9 substrateNon-substrate0.8068
CYP450 2D6 substrateNon-substrate0.8511
CYP450 3A4 substrateSubstrate0.5458
CYP450 1A2 substrateNon-inhibitor0.6368
CYP450 2C9 inhibitorNon-inhibitor0.5058
CYP450 2D6 inhibitorNon-inhibitor0.9123
CYP450 2C19 inhibitorInhibitor0.7445
CYP450 3A4 inhibitorNon-inhibitor0.7473
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5921
Ames testNon AMES toxic0.7851
CarcinogenicityNon-carcinogens0.549
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3568 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9887
hERG inhibition (predictor II)Non-inhibitor0.9274
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-MSsplash10-0pb9-9710000000-5bfd7b2047d0a1e8ede3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-2983000000-9ff4918222104ff607fd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-8790000000-ab9ed88795412f25bd09
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uec-5970000000-c443c4454e70f7b4bed8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-d9cf24929a4b47029894
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-c1105665af1c1060f489
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-6911000000-f46c43b2771ca0c73a63
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]-177.71324
predicted
DeepCCS 1.0 (2019)
[M+H]+180.07124
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.868
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Chymotrypsin-like elastase family member 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Acts upon elastin.
Gene Name
CELA1
Uniprot ID
Q9UNI1
Uniprot Name
Chymotrypsin-like elastase family member 1
Molecular Weight
27797.995 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 21:27 / Updated at June 12, 2020 16:52