N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

Identification

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Name
N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
Accession Number
DB07382
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: 332.3625
Monoisotopic: 332.149792552
Chemical Formula
C17H16N8
InChI Key
WJNBSTLIALIIEW-UHFFFAOYSA-N
InChI
InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)
IUPAC Name
N2-(1H-1,3-benzodiazol-5-yl)-N4-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILES
C1CC1C1=NNC(NC2=CC=NC(NC3=CC4=C(NC=N4)C=C3)=N2)=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase/endoribonuclease IRE1Not AvailableHumans
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
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
42627755
PubChem Substance
99443853
ChemSpider
25057507
HET
APJ
PDB Entries
3fbv / 3sdj

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 Solubility0.0213 mg/mLALOGPS
logP3.43ALOGPS
logP2.79ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)12.38ChemAxon
pKa (Strongest Basic)6.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.2 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity93.8 m3·mol-1ChemAxon
Polarizability35.67 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9969
Blood Brain Barrier+0.9155
Caco-2 permeable+0.5229
P-glycoprotein substrateNon-substrate0.6155
P-glycoprotein inhibitor INon-inhibitor0.8519
P-glycoprotein inhibitor IINon-inhibitor0.6675
Renal organic cation transporterNon-inhibitor0.7158
CYP450 2C9 substrateNon-substrate0.8151
CYP450 2D6 substrateNon-substrate0.8424
CYP450 3A4 substrateNon-substrate0.6845
CYP450 1A2 substrateInhibitor0.8205
CYP450 2C9 inhibitorNon-inhibitor0.7232
CYP450 2D6 inhibitorNon-inhibitor0.8296
CYP450 2C19 inhibitorNon-inhibitor0.6683
CYP450 3A4 inhibitorInhibitor0.6613
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6972
Ames testNon AMES toxic0.6509
CarcinogenicityNon-carcinogens0.9009
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5022 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8739
hERG inhibition (predictor II)Non-inhibitor0.8058
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 benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
Aminopyrimidines and derivatives / Imidolactams / Benzenoids / Pyrazoles / Imidazoles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Benzimidazole / Aminopyrimidine / Pyrimidine / Benzenoid / Imidolactam / Pyrazole / Imidazole / Azole / Heteroaromatic compound / Secondary amine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Senses unfolded proteins in the lumen of the endoplasmic reticulum via its N-terminal domain which leads to enzyme auto-activation. The active endoribonuclease domain splices XBP1 mRNA to generate ...
Gene Name
ERN1
Uniprot ID
O75460
Uniprot Name
Serine/threonine-protein kinase/endoribonuclease IRE1
Molecular Weight
109734.08 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 15:21 / Updated on November 02, 2019 02:09