Identification

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Name
DMP450
Accession Number
DB02102  (EXPT00197, DB02886)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
64OO8946ER
CAS number
Not Available
Weight
Average: 536.6639
Monoisotopic: 536.278741038
Chemical Formula
C33H36N4O3
InChI Key
KYRSNWPSSXSNEP-ZRTHHSRSSA-N
InChI
InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
IUPAC Name
(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
SMILES
[H][C@]1(CC2=CC=CC=C2)N(CC2=CC(N)=CC=C2)C(=O)N(CC2=CC(N)=CC=C2)[C@]([H])(CC2=CC=CC=C2)[C@]([H])(O)[C@@]1([H])O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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

General References
Not Available
External Links
PubChem Compound
154044
PubChem Substance
46504938
ChemSpider
135759
BindingDB
151
ChEMBL
CHEMBL223824
HET
DMQ
PDB Entries
1dmp / 1mer / 1rq9

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0207 mg/mLALOGPS
logP3.26ALOGPS
logP4.04ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)13.23ChemAxon
pKa (Strongest Basic)4.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.05 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity159.39 m3·mol-1ChemAxon
Polarizability57.35 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8691
Blood Brain Barrier+0.813
Caco-2 permeable+0.8616
P-glycoprotein substrateSubstrate0.5952
P-glycoprotein inhibitor INon-inhibitor0.8134
P-glycoprotein inhibitor IINon-inhibitor0.8988
Renal organic cation transporterNon-inhibitor0.7465
CYP450 2C9 substrateNon-substrate0.7829
CYP450 2D6 substrateNon-substrate0.7868
CYP450 3A4 substrateNon-substrate0.5995
CYP450 1A2 substrateNon-inhibitor0.8773
CYP450 2C9 inhibitorNon-inhibitor0.8173
CYP450 2D6 inhibitorNon-inhibitor0.9123
CYP450 2C19 inhibitorNon-inhibitor0.6688
CYP450 3A4 inhibitorNon-inhibitor0.8587
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8793
Ames testNon AMES toxic0.5441
CarcinogenicityNon-carcinogens0.9168
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2965 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8745
hERG inhibition (predictor II)Inhibitor0.6175
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Aniline and substituted anilines
Direct Parent
Aniline and substituted anilines
Alternative Parents
1,3-diazepanes / Ureas / Secondary alcohols / 1,2-diols / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aniline or substituted anilines / 1,3-diazepane / Diazepane / 1,2-diol / Carbonic acid derivative / Secondary alcohol / Urea / Azacycle / Organoheterocyclic compound / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
ureas, diazepanone (CHEBI:41994)

Targets

Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P04585
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
162041.05 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 06:59