NAV

1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL

Identification

Generic Name
1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL
DrugBank Accession Number
DB07061
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 340.5023
Monoisotopic: 340.251463656
Chemical Formula
C22H32N2O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlycylpeptide N-tetradecanoyltransferase 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
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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 carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Carbazoles
Direct Parent
Carbazoles
Alternative Parents
N-alkylindoles / 3-alkylindoles / Cyclohexylamines / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Secondary alcohols / 1,2-aminoalcohols / Dialkylamines / Azacyclic compounds
show 2 more
Substituents
1,2-aminoalcohol / 3-alkylindole / Alcohol / Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbazole / Cyclohexylamine / Heteroaromatic compound
show 13 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
AXYFCRIRLKSCRR-SFHVURJKSA-N
InChI
InChI=1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/t18-/m0/s1
IUPAC Name
(2S)-1-(cyclohexylamino)-3-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol
SMILES
[H][C@](O)(CNC1CCCCC1)CN1C2=C(CCCC2)C2=C1C=CC(C)=C2

References

General References
Not Available
PubChem Compound
961704
PubChem Substance
99443532
ChemSpider
26325508
ChEMBL
CHEMBL1230144
ZINC
ZINC000013635187
PDBe Ligand
3LP
PDB Entries
2p6g

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 Solubility0.00361 mg/mLALOGPS
logP4.39ALOGPS
logP4.83Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)14.42Chemaxon
pKa (Strongest Basic)10.21Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area37.19 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity104.3 m3·mol-1Chemaxon
Polarizability42.21 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9861
Blood Brain Barrier+0.7212
Caco-2 permeable-0.6111
P-glycoprotein substrateSubstrate0.713
P-glycoprotein inhibitor INon-inhibitor0.7585
P-glycoprotein inhibitor IIInhibitor0.7298
Renal organic cation transporterInhibitor0.5529
CYP450 2C9 substrateNon-substrate0.6879
CYP450 2D6 substrateNon-substrate0.568
CYP450 3A4 substrateNon-substrate0.56
CYP450 1A2 substrateInhibitor0.5375
CYP450 2C9 inhibitorNon-inhibitor0.8341
CYP450 2D6 inhibitorInhibitor0.7247
CYP450 2C19 inhibitorNon-inhibitor0.7317
CYP450 3A4 inhibitorNon-inhibitor0.7534
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6252
Ames testNon AMES toxic0.7308
CarcinogenicityNon-carcinogens0.9035
BiodegradationNot ready biodegradable0.9576
Rat acute toxicity2.4223 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6222
hERG inhibition (predictor II)Inhibitor0.8593
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/MSsplash10-0006-0009000000-3c9f27e6cbe00a992740
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0019000000-02eae972198f7e23563e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1459000000-fd223f96898e469e7fe6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-2958000000-623577ee452d123fd209
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gx4-4931000000-74df1a3a88c2f003877e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ow-3941000000-758ede67be7982e26d00
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]-183.51869
predicted
DeepCCS 1.0 (2019)
[M+H]+185.9485
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.27376
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glycylpeptide N-tetradecanoyltransferase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Glycylpeptide n-tetradecanoyltransferase activity
Specific Function
Adds a myristoyl group to the N-terminal glycine residue of certain cellular and viral proteins.
Gene Name
NMT2
Uniprot ID
O60551
Uniprot Name
Glycylpeptide N-tetradecanoyltransferase 2
Molecular Weight
56979.755 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 21:18 / Updated at June 12, 2020 16:52