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Identification
NameDiampromide
Accession NumberDB01502
TypeSmall Molecule
GroupsExperimental, Illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassAnilides
Direct parentAnilides
Alternative parentsPhenethylamines; Tertiary Carboxylic Acid Amides; Tertiary Amines; Polyamines; Enolates; Carboxylic Acids
Substituentstertiary carboxylic acid amide; carboxamide group; tertiary amine; carboxylic acid derivative; polyamine; enolate; carboxylic acid; amine; organonitrogen compound
Classification descriptionThis compound belongs to the 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.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.9555
Blood Brain Barrier + 0.9895
Caco-2 permeable + 0.7074
P-glycoprotein substrate Substrate 0.685
P-glycoprotein inhibitor I Inhibitor 0.5517
P-glycoprotein inhibitor II Non-inhibitor 0.817
Renal organic cation transporter Non-inhibitor 0.5301
CYP450 2C9 substrate Non-substrate 0.8213
CYP450 2D6 substrate Non-substrate 0.5953
CYP450 3A4 substrate Substrate 0.6471
CYP450 1A2 substrate Non-inhibitor 0.7038
CYP450 2C9 substrate Non-inhibitor 0.919
CYP450 2D6 substrate Non-inhibitor 0.648
CYP450 2C19 substrate Non-inhibitor 0.7621
CYP450 3A4 substrate Non-inhibitor 0.7777
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7283
Ames test Non AMES toxic 0.8495
Carcinogenicity Non-carcinogens 0.5617
Biodegradation Not ready biodegradable 0.9928
Rat acute toxicity 2.3740 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8472
hERG inhibition (predictor II) Inhibitor 0.6151
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 Solubility0.0276ALOGPS
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 RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound62370
PubChem Substance46505265
ChemSpider56158
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