NAV

N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine

Identification

Generic Name
N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
DrugBank Accession Number
DB08130
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 475.207
Monoisotopic: 475.011688098
Chemical Formula
C16H13F3IN5O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDual specificity mitogen-activated protein kinase kinase 1Not 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 aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Aniline and substituted anilines
Direct Parent
Aniline and substituted anilines
Alternative Parents
Secondary alkylarylamines / Iodobenzenes / Fluorobenzenes / Aryl iodides / Aryl fluorides / Heteroaromatic compounds / 1,3,4-oxadiazoles / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
show 5 more
Substituents
1,3,4-oxadiazole / Amine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Aryl iodide / Azacycle / Azole / Fluorobenzene
show 19 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FPDWDLAITHFTTP-UHFFFAOYSA-N
InChI
InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)
IUPAC Name
N1-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
SMILES
NCCNC1=NN=C(O1)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1

References

General References
Not Available
PubChem Compound
25023709
PubChem Substance
99444601
ChemSpider
24702195
ChEMBL
CHEMBL485945
ZINC
ZINC000034285190
PDBe Ligand
LUG
PDB Entries
3eqb

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 Solubility0.0636 mg/mLALOGPS
logP3.81ALOGPS
logP2.7Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.21Chemaxon
pKa (Strongest Basic)11.78Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area89 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity112.2 m3·mol-1Chemaxon
Polarizability37.75 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9952
Blood Brain Barrier+0.9584
Caco-2 permeable-0.6065
P-glycoprotein substrateNon-substrate0.5845
P-glycoprotein inhibitor INon-inhibitor0.5993
P-glycoprotein inhibitor IINon-inhibitor0.9135
Renal organic cation transporterNon-inhibitor0.7354
CYP450 2C9 substrateNon-substrate0.8712
CYP450 2D6 substrateNon-substrate0.7925
CYP450 3A4 substrateNon-substrate0.5624
CYP450 1A2 substrateInhibitor0.7785
CYP450 2C9 inhibitorNon-inhibitor0.6183
CYP450 2D6 inhibitorNon-inhibitor0.7212
CYP450 2C19 inhibitorNon-inhibitor0.527
CYP450 3A4 inhibitorNon-inhibitor0.7121
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7395
Ames testNon AMES toxic0.573
CarcinogenicityNon-carcinogens0.671
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5985 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6635
hERG inhibition (predictor II)Inhibitor0.6706
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/MSsplash10-004i-0000900000-78748aabda65c61bcea2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-39b477f8aaa6755ddc6b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1002900000-e9139a22c7f437ce9c5d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00vj-3408900000-6f46c552cfee664f7ba6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dr-4097500000-2b488ac0ab16e3b7a53c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-4591f060b6bb6596fdab
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]-197.19023
predicted
DeepCCS 1.0 (2019)
[M+H]+200.11552
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.58101
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dual specificity mitogen-activated protein kinase kinase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Receptor signaling protein tyrosine phosphatase activity
Specific Function
Dual specificity protein kinase which acts as an essential component of the MAP kinase signal transduction pathway. Binding of extracellular ligands such as growth factors, cytokines and hormones t...
Gene Name
MAP2K1
Uniprot ID
Q02750
Uniprot Name
Dual specificity mitogen-activated protein kinase kinase 1
Molecular Weight
43438.65 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 21:28 / Updated at June 12, 2020 16:52