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Identification
NameDiampromide
Accession NumberDB01502
TypeSmall Molecule
GroupsExperimental, Illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number552-25-0
WeightAverage: 324.4598
Monoisotopic: 324.220163528
Chemical FormulaC21H28N2O
InChI KeyRXTHKWVSXOIHJS-UHFFFAOYSA-N
InChI
InChI=1S/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3
IUPAC Name
N-{2-[methyl(2-phenylethyl)amino]propyl}-N-phenylpropanamide
SMILES
CCC(=O)N(CC(C)N(C)CCC1=CC=CC=C1)C1=CC=CC=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAnilides
Alternative Parents
Substituents
  • Anilide
  • Phenethylamine
  • Aralkylamine
  • Tertiary carboxylic acid amide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxamide group
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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+0.9555
Blood Brain Barrier+0.9895
Caco-2 permeable+0.7074
P-glycoprotein substrateSubstrate0.685
P-glycoprotein inhibitor IInhibitor0.5517
P-glycoprotein inhibitor IINon-inhibitor0.817
Renal organic cation transporterNon-inhibitor0.5301
CYP450 2C9 substrateNon-substrate0.8213
CYP450 2D6 substrateNon-substrate0.5953
CYP450 3A4 substrateSubstrate0.6471
CYP450 1A2 substrateNon-inhibitor0.7038
CYP450 2C9 substrateNon-inhibitor0.919
CYP450 2D6 substrateNon-inhibitor0.648
CYP450 2C19 substrateNon-inhibitor0.7621
CYP450 3A4 substrateNon-inhibitor0.7777
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7283
Ames testNon AMES toxic0.8495
CarcinogenicityNon-carcinogens0.5617
BiodegradationNot ready biodegradable0.9928
Rat acute toxicity2.3740 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8472
hERG inhibition (predictor II)Inhibitor0.6151
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point< 25 °CPhysProp
boiling point176 °C at 5.00E-01 mm HgPhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.0276 mg/mLALOGPS
logP3.95ALOGPS
logP4.22ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)8.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.55 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity100.47 m3·mol-1ChemAxon
Polarizability38.34 Å3ChemAxon
Number of Rings2ChemAxon
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 ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on July 31, 2007 07:10 / Updated on September 16, 2013 17:14