6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide

Identification

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Name
6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide
Accession Number
DB03082  (EXPT03178)
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: 411.4591
Monoisotopic: 411.180758329
Chemical Formula
C23H21N7O
InChI Key
CSWQJKHBMACTGB-UHFFFAOYSA-N
InChI
InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
IUPAC Name
N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-[(pyrimidin-2-yl)amino]naphthalene-2-carboxamide
SMILES
NCC1=CC=C(NC(=O)C2=CC(NC3=NC=CC=N3)=C3C=C(C=CC3=C2)C(N)=N)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UUrokinase-type plasminogen activatorNot 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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
448605
PubChem Substance
46509158
ChemSpider
395356
BindingDB
50147093
ChEMBL
CHEMBL104166
HET
UI1
PDB Entries
1sqa

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 Solubility0.0116 mg/mLALOGPS
logP1.79ALOGPS
logP1.79ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.79ChemAxon
pKa (Strongest Basic)11.12ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area142.8 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity133.28 m3·mol-1ChemAxon
Polarizability44.05 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9934
Blood Brain Barrier+0.9745
Caco-2 permeable-0.6586
P-glycoprotein substrateNon-substrate0.6073
P-glycoprotein inhibitor INon-inhibitor0.8569
P-glycoprotein inhibitor IIInhibitor0.5415
Renal organic cation transporterNon-inhibitor0.607
CYP450 2C9 substrateNon-substrate0.8411
CYP450 2D6 substrateNon-substrate0.7328
CYP450 3A4 substrateNon-substrate0.6474
CYP450 1A2 substrateInhibitor0.6116
CYP450 2C9 inhibitorNon-inhibitor0.9275
CYP450 2D6 inhibitorNon-inhibitor0.8448
CYP450 2C19 inhibitorNon-inhibitor0.8253
CYP450 3A4 inhibitorNon-inhibitor0.9111
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8304
Ames testNon AMES toxic0.6981
CarcinogenicityNon-carcinogens0.9015
BiodegradationNot ready biodegradable0.9938
Rat acute toxicity2.7922 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9833
hERG inhibition (predictor II)Non-inhibitor0.8004
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 naphthalene-2-carboxanilides. These are naphthalene-2-carboxamides, where the carboxamide group is substituted with an aniline.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalenecarboxylic acids and derivatives
Direct Parent
Naphthalene-2-carboxanilides
Alternative Parents
Aromatic anilides / Phenylmethylamines / Benzylamines / Aminopyrimidines and derivatives / Aralkylamines / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Secondary amines / Azacyclic compounds
show 7 more
Substituents
Naphthalene-2-carboxanilide / Aromatic anilide / Benzylamine / Phenylmethylamine / Aminopyrimidine / Aralkylamine / Monocyclic benzene moiety / Pyrimidine / Heteroaromatic compound / Secondary carboxylic acid amide
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin.
Gene Name
PLAU
Uniprot ID
P00749
Uniprot Name
Urokinase-type plasminogen activator
Molecular Weight
48507.09 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 June 04, 2019 05:44