NAV

Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide

Identification

Generic Name
Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide
DrugBank Accession Number
DB04032
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 483.666
Monoisotopic: 483.255562755
Chemical Formula
C27H37N3O3S
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
UCamphor 5-monooxygenaseNot AvailablePseudomonas putida
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
RCSLIFYNVZXHOC-PHWDIDRRSA-N
InChI
InChI=1S/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/t19-,20+,21-,27-
IUPAC Name
(3R,5S,7s)-N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}adamantane-1-carboxamide
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCNC(=O)C12CC3CC(CC(C3)C1)C2

References

General References
Not Available
PubChem Compound
448333
PubChem Substance
46506885
PDBe Ligand
DBR
PDB Entries
1rf9

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 Solubility0.00143 mg/mLALOGPS
logP4.03ALOGPS
logP4.1Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)9.91Chemaxon
pKa (Strongest Basic)4.63Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area78.51 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity136.64 m3·mol-1Chemaxon
Polarizability55.06 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9951
Blood Brain Barrier+0.9456
Caco-2 permeable-0.6609
P-glycoprotein substrateSubstrate0.6563
P-glycoprotein inhibitor INon-inhibitor0.5455
P-glycoprotein inhibitor IIInhibitor0.7221
Renal organic cation transporterNon-inhibitor0.7808
CYP450 2C9 substrateNon-substrate0.6363
CYP450 2D6 substrateNon-substrate0.7891
CYP450 3A4 substrateSubstrate0.513
CYP450 1A2 substrateNon-inhibitor0.7237
CYP450 2C9 inhibitorInhibitor0.5238
CYP450 2D6 inhibitorNon-inhibitor0.5365
CYP450 2C19 inhibitorInhibitor0.6164
CYP450 3A4 inhibitorInhibitor0.7487
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8805
Ames testNon AMES toxic0.6968
CarcinogenicityNon-carcinogens0.7372
BiodegradationNot ready biodegradable0.9964
Rat acute toxicity2.4589 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8765
hERG inhibition (predictor II)Non-inhibitor0.5238
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/MSsplash10-001i-0010900000-ea33eb0ed141c05027cb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0000900000-ff19067e1938d8a26102
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2885900000-925ce76f80fb23f4c3b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00si-0139300000-110bedf9ae3084e49cbe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0mj9-0391100000-b480d12120c5f7383b95
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0910000000-f989315b22e7a50a3227
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]-202.52248
predicted
DeepCCS 1.0 (2019)
[M+H]+204.88048
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.48697
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Camphor 5-monooxygenase
Kind
Protein
Organism
Pseudomonas putida
Pharmacological action
Unknown
General Function
Iron ion binding
Specific Function
Involved in a camphor oxidation system.
Gene Name
camC
Uniprot ID
P00183
Uniprot Name
Camphor 5-monooxygenase
Molecular Weight
46668.8 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52