NAV
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(1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE

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Identification

Generic Name
(1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE
DrugBank Accession Number
DB08170
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 408.426
Monoisotopic: 408.099121694
Chemical Formula
C18H20N2O7S
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 tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Tetrahydroisoquinolines
Sub Class
Not Available
Direct Parent
Tetrahydroisoquinolines
Alternative Parents
Alpha amino acids and derivatives / Benzenesulfonamides / Benzenesulfonyl compounds / Phenoxy compounds / Methoxybenzenes / Anisoles / 1-hydroxy-2-unsubstituted benzenoids / Alkyl aryl ethers / Organosulfonamides / Sulfonyls
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Substituents
1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Alpha-amino acid or derivatives / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carbonyl group
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
AYFCYVLVRYQGME-QGZVFWFLSA-N
InChI
InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1
IUPAC Name
(1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILES
[H][C@]1(N(CCC2=CC(O)=C(OC)C=C12)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

References

General References
Not Available
PubChem Compound
15942651
PubChem Substance
99444641
ChemSpider
13085320
ZINC
ZINC000013588276
PDBe Ligand
MDW
PDB Entries
2ddy

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 Solubility0.602 mg/mLALOGPS
logP1.02ALOGPS
logP1.05Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)8.64Chemaxon
pKa (Strongest Basic)-4.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area125.4 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity100.26 m3·mol-1Chemaxon
Polarizability39.58 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9323
Blood Brain Barrier-0.6921
Caco-2 permeable-0.6288
P-glycoprotein substrateSubstrate0.6687
P-glycoprotein inhibitor INon-inhibitor0.6865
P-glycoprotein inhibitor IINon-inhibitor0.538
Renal organic cation transporterNon-inhibitor0.7835
CYP450 2C9 substrateNon-substrate0.5516
CYP450 2D6 substrateNon-substrate0.806
CYP450 3A4 substrateSubstrate0.5906
CYP450 1A2 substrateNon-inhibitor0.791
CYP450 2C9 inhibitorInhibitor0.5297
CYP450 2D6 inhibitorNon-inhibitor0.8761
CYP450 2C19 inhibitorNon-inhibitor0.5
CYP450 3A4 inhibitorNon-inhibitor0.7077
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6733
Ames testNon AMES toxic0.5717
CarcinogenicityNon-carcinogens0.7421
BiodegradationNot ready biodegradable0.9857
Rat acute toxicity2.4142 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9755
hERG inhibition (predictor II)Inhibitor0.5507
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/MSsplash10-0a4i-0320900000-d1df312caf5216ecfb08
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5a-0009600000-3d87565c9f61fce016d1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0908500000-9c13fe7bf2ae1415d427
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5c-4519100000-e5fe96391c99bf9b444a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0793100000-37a5715c68bd84bf1bd6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9412000000-d731ab79035709019934
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]-183.73346
predicted
DeepCCS 1.0 (2019)
[M+H]+186.09148
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.68645
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 21:29 / Updated at June 12, 2020 16:52