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5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID

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Identification

Generic Name
5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID
DrugBank Accession Number
DB08493
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 441.5631
Monoisotopic: 441.262756623
Chemical Formula
C25H35N3O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMatrilysinNot 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 macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Macrolactams
Sub Class
Not Available
Direct Parent
Macrolactams
Alternative Parents
N-acyl-alpha amino acids and derivatives / 3-alkylindoles / Medium-chain fatty acids / Amino fatty acids / Heterocyclic fatty acids / Branched fatty acids / N-acyl amines / Benzenoids / Pyrroles / Heteroaromatic compounds
show 10 more
Substituents
3-alkylindole / Alpha-amino acid or derivatives / Amino fatty acid / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Branched fatty acid / Carbonyl group / Carboxamide group / Carboxylic acid
show 24 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
AKWKBACKRMYPRV-NQIIRXRSSA-N
InChI
InChI=1S/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1
IUPAC Name
(3R)-5-methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13(18),14,16-tetraen-10-yl]carbamoyl}hexanoic acid
SMILES
[H][C@@](CC(C)C)(CC(O)=O)C(=O)N[C@@]1([H])CC2=CN(CCCCCCNC1=O)C1=C2C=CC=C1

References

General References
Not Available
PubChem Compound
5289314
PubChem Substance
99444964
ChemSpider
4451305
BindingDB
50284756
ChEMBL
CHEMBL282146
ZINC
ZINC000003811056
PDBe Ligand
RSS
PDB Entries
1mmp

Clinical Trials

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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 Solubility0.0113 mg/mLALOGPS
logP3.32ALOGPS
logP3.47Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)4.43Chemaxon
pKa (Strongest Basic)-1.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area100.43 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity123.22 m3·mol-1Chemaxon
Polarizability48.71 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7887
Blood Brain Barrier-0.9754
Caco-2 permeable-0.8887
P-glycoprotein substrateSubstrate0.7486
P-glycoprotein inhibitor INon-inhibitor0.8796
P-glycoprotein inhibitor IINon-inhibitor0.8346
Renal organic cation transporterNon-inhibitor0.9134
CYP450 2C9 substrateNon-substrate0.8393
CYP450 2D6 substrateNon-substrate0.7985
CYP450 3A4 substrateSubstrate0.5845
CYP450 1A2 substrateNon-inhibitor0.9555
CYP450 2C9 inhibitorNon-inhibitor0.8214
CYP450 2D6 inhibitorNon-inhibitor0.9515
CYP450 2C19 inhibitorNon-inhibitor0.8202
CYP450 3A4 inhibitorNon-inhibitor0.9251
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8975
Ames testNon AMES toxic0.8827
CarcinogenicityNon-carcinogens0.9208
BiodegradationNot ready biodegradable0.9968
Rat acute toxicity2.4057 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9616
hERG inhibition (predictor II)Non-inhibitor0.8278
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0012900000-9a7fde7217935e5822ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-0319100000-3b52959290639490ae17
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00or-0494100000-f85b6d0d654729b4f1b6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-015a-0079200000-b10ded6f3f01a4b00391
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01po-5391000000-3298e1d40dde1e904460
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gc0-1090000000-bb5cd7f9bd9eeba5e7be
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]-209.21304
predicted
DeepCCS 1.0 (2019)
[M+H]+211.60863
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.52113
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Matrilysin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Degrades casein, gelatins of types I, III, IV, and V, and fibronectin. Activates procollagenase
Specific Function
endopeptidase activity
Gene Name
MMP7
Uniprot ID
P09237
Uniprot Name
Matrilysin
Molecular Weight
29676.62 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 21:32 / Updated at June 12, 2020 16:52