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Identification
Name(S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMIDE
Accession NumberDB04724
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 538.6798
Monoisotopic: 538.294391102
Chemical FormulaC33H38N4O3
InChI KeyInChIKey=CMHVLIQQGTVPBK-KYJUHHDHSA-N
InChI
InChI=1S/C33H38N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17,20,22,29-30,35H,14-16,18-19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1
IUPAC Name
(2S)-2-[(3S)-4-(1,4-dihydroquinolin-3-ylmethyl)-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-(naphthalen-2-yl)propanamide
SMILES
CNC(=O)[[email protected]](CC1=CC2=CC=CC=C2C=C1)N1CCC(=O)N(CC2=CNC3=CC=CC=C3C2)[C@@H](CC(C)C)C1=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Dihydroquinolone
  • Naphthalene
  • Dihydroquinoline
  • Diazepane
  • 1,4-diazepane
  • Fatty acyl
  • Benzenoid
  • Fatty amide
  • Tertiary carboxylic acid amide
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Enamine
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9201
Blood Brain Barrier-0.6488
Caco-2 permeable-0.5881
P-glycoprotein substrateSubstrate0.9117
P-glycoprotein inhibitor IInhibitor0.9707
P-glycoprotein inhibitor IIInhibitor0.6791
Renal organic cation transporterNon-inhibitor0.6466
CYP450 2C9 substrateNon-substrate0.8282
CYP450 2D6 substrateNon-substrate0.7505
CYP450 3A4 substrateSubstrate0.8099
CYP450 1A2 substrateNon-inhibitor0.6613
CYP450 2C9 inhibitorNon-inhibitor0.5606
CYP450 2D6 inhibitorNon-inhibitor0.8803
CYP450 2C19 inhibitorNon-inhibitor0.5388
CYP450 3A4 inhibitorNon-inhibitor0.5103
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6748
Ames testNon AMES toxic0.6915
CarcinogenicityNon-carcinogens0.9379
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6660 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8971
hERG inhibition (predictor II)Inhibitor0.6501
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00422 mg/mLALOGPS
logP4ALOGPS
logP3.83ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)15.72ChemAxon
pKa (Strongest Basic)0.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area81.75 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity158.68 m3·mol-1ChemAxon
Polarizability60.06 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Metal ion binding
Specific Function:
Integrin alpha-L/beta-2 is a receptor for ICAM1, ICAM2, ICAM3 and ICAM4. It is involved in a variety of immune phenomena including leukocyte-endothelial cell interaction, cytotoxic T-cell mediated killing, and antibody dependent killing by granulocytes and monocytes.
Gene Name:
ITGAL
Uniprot ID:
P20701
Molecular Weight:
128768.495 Da
Comments
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Drug created on September 11, 2007 11:49 / Updated on August 17, 2016 12:24