NAV

Timcodar

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

Identification

Generic Name
Timcodar
DrugBank Accession Number
DB12761
Background

Timcodar has been used in trials studying the treatment of Unspecified Adult Solid Tumor, Protocol Specific.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 749.31
Monoisotopic: 748.3027629
Chemical Formula
C43H45ClN4O6
Synonyms
  • Timcodar
External IDs
  • VX-853
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Phenylalanine and derivatives
Alternative Parents
Phenylacetamides / Amphetamines and derivatives / Phenoxy compounds / Anisoles / Methoxybenzenes / Benzoyl derivatives / Aryl ketones / Alkyl aryl ethers / Chlorobenzenes / Pyridines and derivatives
show 8 more
Substituents
Alkyl aryl ether / Amphetamine or derivatives / Anisole / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Aryl ketone / Azacycle / Benzenoid / Benzoyl
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
U141W322WZ
CAS number
179033-51-3
InChI Key
MQSMWZHHUGSULF-QNGWXLTQSA-N
InChI
InChI=1S/C43H45ClN4O6/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3/t37-/m0/s1
IUPAC Name
(2S)-N-benzyl-N-[1,5-bis(pyridin-4-yl)pentan-3-yl]-3-(4-chlorophenyl)-2-[N-methyl-2-oxo-2-(3,4,5-trimethoxyphenyl)acetamido]propanamide
SMILES
COC1=CC(=CC(OC)=C1OC)C(=O)C(=O)N(C)[C@@H](CC1=CC=C(Cl)C=C1)C(=O)N(CC1=CC=CC=C1)C(CCC1=CC=NC=C1)CCC1=CC=NC=C1

References

General References
Not Available
PubChem Compound
9811664
PubChem Substance
347828947
ChemSpider
7987419
BindingDB
50388313
ChEMBL
CHEMBL2059028

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1

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 Solubility0.00018 mg/mLALOGPS
logP5.85ALOGPS
logP6.87Chemaxon
logS-6.6ALOGPS
pKa (Strongest Acidic)17.9Chemaxon
pKa (Strongest Basic)5.35Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area111.16 Å2Chemaxon
Rotatable Bond Count18Chemaxon
Refractivity208.78 m3·mol-1Chemaxon
Polarizability80.09 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/MSsplash10-00dj-0493401200-9bf59d02b441861ae944
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gba-0983621100-f72cb81b6828466e4284
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0092-0792111100-0350ee69f4f9f7cc7a4d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f95-2749712200-11a15d7b91fd17e66383
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0avj-2925000400-7ee0298dfb7a369e8fc5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-9473106100-2163075c6a1744ec0ca0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-255.24121
predicted
DeepCCS 1.0 (2019)
[M+H]+257.06613
predicted
DeepCCS 1.0 (2019)
[M+Na]+263.01093
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:05 / Updated at February 21, 2021 18:53