NAV

3-Carbamimidamido-1,1-diphenylurea

Identification

Generic Name
3-Carbamimidamido-1,1-diphenylurea
DrugBank Accession Number
DB07120
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 269.3018
Monoisotopic: 269.127660127
Chemical Formula
C14H15N5O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProthrombinNot 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 n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylureas
Direct Parent
N-phenylureas
Alternative Parents
Semicarbazides / Organic carbonic acids and derivatives / Guanidines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aromatic homomonocyclic compound / Carbonic acid derivative / Carbonyl group / Guanidine / Hydrocarbon derivative / N-phenylurea / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QLXOHIUDKNRVBZ-UHFFFAOYSA-N
InChI
InChI=1S/C14H15N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,20)(H4,15,16,17)
IUPAC Name
3-[(diaminomethylidene)amino]-1,1-diphenylurea
SMILES
NC(N)=NNC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
4073054
PubChem Substance
99443591
ChemSpider
3288094
ZINC
ZINC000006228838
PDBe Ligand
4ND
PDB Entries
1no9

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 Solubility0.34 mg/mLALOGPS
logP1.67ALOGPS
logP1.6Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.27Chemaxon
pKa (Strongest Basic)5.68Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area96.74 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity76.34 m3·mol-1Chemaxon
Polarizability27.18 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.923
Blood Brain Barrier+0.8917
Caco-2 permeable-0.5175
P-glycoprotein substrateNon-substrate0.6732
P-glycoprotein inhibitor INon-inhibitor0.9506
P-glycoprotein inhibitor IINon-inhibitor0.9831
Renal organic cation transporterNon-inhibitor0.7987
CYP450 2C9 substrateNon-substrate0.7796
CYP450 2D6 substrateNon-substrate0.798
CYP450 3A4 substrateNon-substrate0.6965
CYP450 1A2 substrateInhibitor0.5193
CYP450 2C9 inhibitorNon-inhibitor0.6689
CYP450 2D6 inhibitorNon-inhibitor0.8829
CYP450 2C19 inhibitorNon-inhibitor0.6637
CYP450 3A4 inhibitorNon-inhibitor0.8257
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.54
Ames testNon AMES toxic0.5735
CarcinogenicityCarcinogens 0.5577
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3690 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9131
hERG inhibition (predictor II)Non-inhibitor0.9203
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01b9-3910000000-8c62609e702ff6ff9e90
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1190000000-c8c46d735b400d632669
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-2900000000-e406d9142eee96e57ff7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9500000000-4a27a2f7eeeca6e3ce5e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9700000000-8cf74e096ca215368455
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-293fa70001530f7d0824
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fr-6900000000-eedefed975ba021a9903
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]-159.6744
predicted
DeepCCS 1.0 (2019)
[M+H]+162.0324
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.12553
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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 21:19 / Updated at June 12, 2020 16:52