6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE

Identification

Name
6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE
Accession Number
DB06967
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 375.4668
Monoisotopic: 375.205910447
Chemical Formula
C22H25N5O
InChI Key
MLSVRCGEBXIIQO-UHFFFAOYSA-N
InChI
InChI=1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)
IUPAC Name
6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine
SMILES
CCC1=NC(N)=NC(N)=C1C1=CC2=C(C=C1)C1=CC=CC=C1N2CCCOC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UReninNot AvailableHuman
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
6914626
PubChem Substance
99443438
ChemSpider
5290506
BindingDB
18039
HET
2IG
PDB Entries
2g1o

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 Solubility0.0158 mg/mLALOGPS
logP4.03ALOGPS
logP3.5ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)17.18ChemAxon
pKa (Strongest Basic)7.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.98 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity114.96 m3·mol-1ChemAxon
Polarizability43.18 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.949
Caco-2 permeable-0.5139
P-glycoprotein substrateSubstrate0.7529
P-glycoprotein inhibitor IInhibitor0.6253
P-glycoprotein inhibitor IIInhibitor0.7865
Renal organic cation transporterInhibitor0.5867
CYP450 2C9 substrateNon-substrate0.8541
CYP450 2D6 substrateNon-substrate0.8127
CYP450 3A4 substrateSubstrate0.6305
CYP450 1A2 substrateInhibitor0.7058
CYP450 2C9 inhibitorNon-inhibitor0.7309
CYP450 2D6 inhibitorNon-inhibitor0.5634
CYP450 2C19 inhibitorNon-inhibitor0.6684
CYP450 3A4 inhibitorNon-inhibitor0.6337
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6394
Ames testNon AMES toxic0.6446
CarcinogenicityNon-carcinogens0.9142
BiodegradationNot ready biodegradable0.99
Rat acute toxicity2.6757 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6897
hERG inhibition (predictor II)Inhibitor0.7718
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 carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Carbazoles
Direct Parent
Carbazoles
Alternative Parents
N-alkylindoles / Indoles / Aminopyrimidines and derivatives / Substituted pyrroles / Imidolactams / Benzenoids / Heteroaromatic compounds / Dialkyl ethers / Azacyclic compounds / Primary amines
show 2 more
Substituents
Carbazole / N-alkylindole / Indole / Aminopyrimidine / Pyrimidine / Substituted pyrrole / Benzenoid / Imidolactam / Pyrrole / Heteroaromatic compound
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
aminopyrimidine, carbazoles (CHEBI:39742)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of b...
Gene Name
REN
Uniprot ID
P00797
Uniprot Name
Renin
Molecular Weight
45057.125 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:18 / Updated on December 01, 2017 15:44