NAV

(5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE

Identification

Generic Name
(5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE
DrugBank Accession Number
DB08250
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 386.4383
Monoisotopic: 386.19181782
Chemical Formula
C21H24F2N4O
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
UKinesin-like protein KIF11Not 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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Phenylbutylamines / Fluorobenzenes / Aralkylamines / Semicarbazones / Aryl fluorides / Pyrazolines / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organofluorides
show 4 more
Substituents
Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group / Fluorobenzene
show 18 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
OQMVLDZJPRSNOG-NRFANRHFSA-N
InChI
InChI=1S/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/t21-/m0/s1
IUPAC Name
(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
SMILES
CCNC(=O)N1N=C(C[C@@]1(CCCN)C1=CC=CC=C1)C1=C(F)C=CC(F)=C1

References

General References
Not Available
PubChem Compound
23586165
PubChem Substance
99444721
ZINC
ZINC000036184659
PDBe Ligand
N9H
PDB Entries
2g1q

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 Solubility0.00996 mg/mLALOGPS
logP2.58ALOGPS
logP3.14Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)14.16Chemaxon
pKa (Strongest Basic)9.9Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area70.72 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity104.81 m3·mol-1Chemaxon
Polarizability40.37 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.888
Caco-2 permeable-0.6266
P-glycoprotein substrateSubstrate0.8222
P-glycoprotein inhibitor IInhibitor0.6507
P-glycoprotein inhibitor IINon-inhibitor0.6959
Renal organic cation transporterNon-inhibitor0.5235
CYP450 2C9 substrateNon-substrate0.7796
CYP450 2D6 substrateNon-substrate0.7773
CYP450 3A4 substrateSubstrate0.5138
CYP450 1A2 substrateNon-inhibitor0.6869
CYP450 2C9 inhibitorNon-inhibitor0.6668
CYP450 2D6 inhibitorNon-inhibitor0.672
CYP450 2C19 inhibitorNon-inhibitor0.5679
CYP450 3A4 inhibitorInhibitor0.5525
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5409
Ames testNon AMES toxic0.6135
CarcinogenicityNon-carcinogens0.6313
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5677 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.91
hERG inhibition (predictor II)Inhibitor0.8708
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/MSsplash10-000i-0009000000-04f6dd8b338ddc130ca4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-1039000000-e5f6656c4eb7652629bf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0079000000-cc5c24d4a8d46cc359b5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0019000000-9eb573a91e8072ff435a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4s-0091000000-18f1d13469902bfceb1b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f76-0091000000-623d2bf4be189a93239d
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]-191.05804
predicted
DeepCCS 1.0 (2019)
[M+H]+193.41603
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.9391
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Kinesin-like protein KIF11
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein kinase binding
Specific Function
Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays.
Gene Name
KIF11
Uniprot ID
P52732
Uniprot Name
Kinesin-like protein KIF11
Molecular Weight
119158.025 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 21:30 / Updated at June 12, 2020 16:52