NAV

CEP-37440

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
CEP-37440
DrugBank Accession Number
DB13060
Background

CEP-37440 has been used in trials studying the treatment of Solid Tumors.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 580.13
Monoisotopic: 579.2724658
Chemical Formula
C30H38ClN7O3
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
Not Available
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzamides
Alternative Parents
Methoxyanilines / Anisoles / Benzoyl derivatives / Alkyl aryl ethers / Aminopyrimidines and derivatives / Aralkylamines / N-alkylpiperazines / Halopyrimidines / Aryl chlorides / Imidolactams
show 11 more
Substituents
1,2-aminoalcohol / 1,4-diazinane / Alcohol / Alkanolamine / Alkyl aryl ether / Amine / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Anisole
show 32 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
O3MNS8782H
CAS number
1391712-60-9
InChI Key
BCSHRERPHLTPEE-NRFANRHFSA-N
InChI
InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/m0/s1
IUPAC Name
2-[(5-chloro-2-{[(6S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide
SMILES
CNC(=O)C1=CC=CC=C1NC1=C(Cl)C=NC(NC2=CC=C3C[C@H](CCCC3=C2OC)N2CCN(CCO)CC2)=N1

References

General References
Not Available
PubChem Compound
71721648
PubChem Substance
347829188
ChemSpider
35308300
BindingDB
50193811
ChEMBL
CHEMBL3951811
ZINC
ZINC000146905479

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentSolid Tumors1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0226 mg/mLALOGPS
logP4.04ALOGPS
logP5.4Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.72Chemaxon
pKa (Strongest Basic)8.32Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area114.88 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity163.02 m3·mol-1Chemaxon
Polarizability64 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-0000290000-cb5070a8f7f4032b39f2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000290000-7932a97eba8032db74b3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-0000290000-060058275be6251c6b11
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-7000290000-7b10fc0b1d8ae3439ea3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0hu0-0101290000-0ee229b1a3b29dda9919
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kal-2101490000-08f7dbd5f1e8e667f5f9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-222.18584
predicted
DeepCCS 1.0 (2019)
[M+H]+224.58142
predicted
DeepCCS 1.0 (2019)
[M+Na]+230.49394
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:31 / Updated at June 12, 2020 16:53