4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE

Identification

Generic Name
4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE
DrugBank Accession Number
DB07687
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 402.474
Monoisotopic: 402.158642678
Chemical Formula
C17H22N8O2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not 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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Triazolopyrimidines / Benzenesulfonyl compounds / Aniline and substituted anilines / Aminopyrimidines and derivatives / Secondary alkylarylamines / Cyclohexylamines / Organosulfonamides / Imidolactams / Heteroaromatic compounds / Triazoles
show 6 more
Substituents
1,2,4-triazole / Amine / Aminopyrimidine / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LVRKQJAEQWVSCM-HAQNSBGRSA-N
InChI
InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12-
IUPAC Name
4-[(5-{[(1r,4r)-4-aminocyclohexyl]amino}-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1-sulfonamide
SMILES
[H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC2=NC=NN2C(NC2=CC=C(C=C2)S(N)(=O)=O)=C1

References

General References
Not Available
PubChem Compound
23645578
PubChem Substance
99444158
ChemSpider
24684284
BindingDB
11452
ChEMBL
CHEMBL380331
PDBe Ligand
DT4
PDB Entries
2c6l

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 Solubility0.0655 mg/mLALOGPS
logP1.58ALOGPS
logP0.28Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.93Chemaxon
pKa (Strongest Basic)10.28Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area153.32 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity118.35 m3·mol-1Chemaxon
Polarizability42.13 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8993
Caco-2 permeable-0.5924
P-glycoprotein substrateNon-substrate0.6878
P-glycoprotein inhibitor INon-inhibitor0.8411
P-glycoprotein inhibitor IINon-inhibitor0.8548
Renal organic cation transporterNon-inhibitor0.7296
CYP450 2C9 substrateNon-substrate0.8177
CYP450 2D6 substrateNon-substrate0.8348
CYP450 3A4 substrateNon-substrate0.6519
CYP450 1A2 substrateInhibitor0.5724
CYP450 2C9 inhibitorNon-inhibitor0.6942
CYP450 2D6 inhibitorNon-inhibitor0.8816
CYP450 2C19 inhibitorNon-inhibitor0.6705
CYP450 3A4 inhibitorNon-inhibitor0.688
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7485
Ames testNon AMES toxic0.6688
CarcinogenicityNon-carcinogens0.8849
BiodegradationNot ready biodegradable0.9972
Rat acute toxicity2.4256 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7943
hERG inhibition (predictor II)Non-inhibitor0.6514
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/MSsplash10-0f79-0009500000-bc4a2dd6936a64976afc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-3814732e89d9a0d10b80
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-0008900000-9902fec8e6ffb196ccd2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0014900000-0aac3375482633a0756e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fi1-0029100000-ad9ee1d93b7c380195e7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-7397000000-56c6646326910f2ff27c
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]-190.30766
predicted
DeepCCS 1.0 (2019)
[M+H]+192.70323
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.61575
predicted
DeepCCS 1.0 (2019)

Targets

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Details
1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
Molecular Weight
33929.215 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 21:24 / Updated at June 12, 2020 16:52