NAV

N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID

Identification

Generic Name
N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID
DrugBank Accession Number
DB07816
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 384.4305
Monoisotopic: 384.158625904
Chemical Formula
C23H20N4O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg gamma-1 chain C regionNot 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

Adverse Effects
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Toxicity

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Diphenylmethanes
Alternative Parents
Alpha amino acids and derivatives / Benzonitriles / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Nitriles / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidamides / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
Alpha-amino acid or derivatives / Aromatic homomonocyclic compound / Benzonitrile / Carbonitrile / Carbonyl group / Carboximidamide / Carboxylic acid / Carboxylic acid derivative / Diphenylmethane / Guanidine
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
glycine derivative, guanidines (CHEBI:385425)
Affected organisms
Not Available

Chemical Identifiers

UNII
MW7J9SU4JQ
CAS number
Not Available
InChI Key
KGHMYJFHUHFOGL-UHFFFAOYSA-N
InChI
InChI=1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)
IUPAC Name
2-[(Z)-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylidene}amino]acetic acid
SMILES
OC(=O)C\N=C(\NC(C1=CC=CC=C1)C1=CC=CC=C1)NC1=CC=C(C=C1)C#N

References

General References
Not Available
PubChem Compound
4447
PubChem Substance
99444287
ChemSpider
4292
ChEBI
385425
ChEMBL
CHEMBL170077
PDBe Ligand
GAS
PDB Entries
1etz / 2cgr

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00728 mg/mLALOGPS
logP3.85ALOGPS
logP2.65Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)2.97Chemaxon
pKa (Strongest Basic)9.49Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area97.51 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity112.15 m3·mol-1Chemaxon
Polarizability40.25 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9355
Blood Brain Barrier+0.6805
Caco-2 permeable+0.511
P-glycoprotein substrateNon-substrate0.6244
P-glycoprotein inhibitor INon-inhibitor0.8894
P-glycoprotein inhibitor IIInhibitor0.5557
Renal organic cation transporterNon-inhibitor0.7225
CYP450 2C9 substrateNon-substrate0.7148
CYP450 2D6 substrateNon-substrate0.7462
CYP450 3A4 substrateNon-substrate0.7499
CYP450 1A2 substrateNon-inhibitor0.5492
CYP450 2C9 inhibitorNon-inhibitor0.8632
CYP450 2D6 inhibitorNon-inhibitor0.7826
CYP450 2C19 inhibitorNon-inhibitor0.8842
CYP450 3A4 inhibitorNon-inhibitor0.9268
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9356
Ames testNon AMES toxic0.629
CarcinogenicityNon-carcinogens0.8307
BiodegradationNot ready biodegradable0.9619
Rat acute toxicity2.5769 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9328
hERG inhibition (predictor II)Non-inhibitor0.9263
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/MSsplash10-00kr-0209000000-517c84f9d9f2bd07c4b4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0229-8209000000-0643fdfee757ef02f8a6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0509000000-7d323ab7dfb2504f3c3a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-4619000000-28102719439447eb06a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-2902000000-cdac0c3905e86676fae2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-0981000000-a9a2afee05a9bfb14113
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.1722
predicted
DeepCCS 1.0 (2019)
[M+H]+187.5302
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.32706
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ig gamma-1 chain C region
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGHG1
Uniprot ID
P01857
Uniprot Name
Ig gamma-1 chain C region
Molecular Weight
36105.695 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. [Article]

Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52