Diampromide

Identification

Name
Diampromide
Accession Number
DB01502
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
Not Available
Product Ingredients
Not Available
Approved Prescription Products
Not Available
Approved Generic Prescription Products
Not Available
Approved Over the Counter Products
Not Available
Unapproved/Other Products
Not Available
International/Other Brands
Not Available
Brand mixtures
Not Available
Categories
Not Available
UNII
26G7YC77BU
CAS number
552-25-0
Weight
Average: 324.4598
Monoisotopic: 324.220163528
Chemical Formula
C21H28N2O
InChI Key
RXTHKWVSXOIHJS-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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference
Not Available
General References
Not Available
External Links
PubChem Compound
62370
PubChem Substance
46505265
ChemSpider
56158
ChEBI
135386
ChEMBL
CHEMBL2106220
ATC Codes
Not Available
AHFS Codes
Not Available
PDB Entries
Not Available
FDA label
Not Available
MSDS
Not Available

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)< 25 °CPhysProp
boiling point (°C)176 °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 RuleNoChemAxon
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 inhibitorNon-inhibitor0.919
CYP450 2D6 inhibitorNon-inhibitor0.648
CYP450 2C19 inhibitorNon-inhibitor0.7621
CYP450 3A4 inhibitorNon-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
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted LC-MS/MS Spectrum - 10V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 10V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, NegativePredicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of chemical entities 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.
Kingdom
Chemical entities
Super Class
Organic compounds
Class
Benzenoids
Sub Class
Benzene and substituted derivatives
Direct Parent
Anilides
Alternative Parents
Phenethylamines / Aralkylamines / Tertiary carboxylic acid amides / Trialkylamines / Amino acids and derivatives / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Phenethylamine / Anilide / Aralkylamine / Tertiary carboxylic acid amide / Amino acid or derivatives / Carboxamide group / Tertiary amine / Tertiary aliphatic amine / Carboxylic acid derivative / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Drug created on July 31, 2007 07:10 / Updated on September 01, 2017 10:40