NAV

18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE

Identification

Generic Name
18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE
DrugBank Accession Number
DB07311
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 348.784
Monoisotopic: 348.098918137
Chemical Formula
C16H17ClN4O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1Not 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 alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Alkyl aryl ethers
Alternative Parents
Pyrazines / Imidolactams / Benzenoids / Aryl chlorides / Heteroaromatic compounds / Ureas / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 4 more
Substituents
Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative
show 11 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
JRSWWYITYIOHOP-UHFFFAOYSA-N
InChI
InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22)
IUPAC Name
7-chloro-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(22),5(10),6,8,18,20-hexaen-3-one
SMILES
ClC1=CC2=C(OCCCCCOC3=CN=CC(NC(=O)N2)=N3)C=C1

References

General References
Not Available
PubChem Compound
11348631
PubChem Substance
99443782
ChemSpider
9523569
BindingDB
15247
ChEMBL
CHEMBL223512
ZINC
ZINC000014958160
PDBe Ligand
A25
PDB Entries
2e9u

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 Solubility0.0573 mg/mLALOGPS
logP2.85ALOGPS
logP3.01Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.16Chemaxon
pKa (Strongest Basic)-0.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area85.37 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity92.24 m3·mol-1Chemaxon
Polarizability34.79 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9861
Blood Brain Barrier+0.896
Caco-2 permeable-0.5856
P-glycoprotein substrateSubstrate0.5251
P-glycoprotein inhibitor INon-inhibitor0.8388
P-glycoprotein inhibitor IINon-inhibitor0.992
Renal organic cation transporterNon-inhibitor0.7271
CYP450 2C9 substrateNon-substrate0.7822
CYP450 2D6 substrateNon-substrate0.8106
CYP450 3A4 substrateNon-substrate0.5445
CYP450 1A2 substrateInhibitor0.5452
CYP450 2C9 inhibitorNon-inhibitor0.6289
CYP450 2D6 inhibitorNon-inhibitor0.9374
CYP450 2C19 inhibitorInhibitor0.5093
CYP450 3A4 inhibitorNon-inhibitor0.9028
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7622
Ames testNon AMES toxic0.594
CarcinogenicityNon-carcinogens0.9082
BiodegradationNot ready biodegradable0.987
Rat acute toxicity2.4040 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8035
hERG inhibition (predictor II)Non-inhibitor0.7502
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-MSsplash10-02dj-6019000000-d8e550d28c347815eed3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-5bac9eb11b14dd8cc00f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-c3cfae38f026968af363
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-61c756d4f1dd78f06254
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-3009000000-7c5a4c8569bbeb9cd991
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08mi-0079000000-27bb7836f4796dfe6f3c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-7092000000-2232f123aa2547f30a03
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]-184.25119
predicted
DeepCCS 1.0 (2019)
[M+H]+186.71893
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.89153
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Serine/threonine-protein kinase Chk1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
Gene Name
CHEK1
Uniprot ID
O14757
Uniprot Name
Serine/threonine-protein kinase Chk1
Molecular Weight
54433.115 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 21:20 / Updated at June 12, 2020 16:52