TT-232

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

Identification

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Name
TT-232
Accession Number
DB12088
Type
Small Molecule
Groups
Investigational
Description

Tln 232 is under investigation in clinical trial NCT00422786 (Phase II Study of CAP-232 in Patients With Refractory Metastatic Renal Cell Carcinoma).

Structure
Thumb
Synonyms
Not Available
External IDs
TLN-232
Categories
UNII
49D4Q4254Z
CAS number
147159-51-1
Weight
Average: 947.14
Monoisotopic: 946.382965836
Chemical Formula
C45H58N10O9S2
InChI Key
SNAJPQVDGYDQSW-DYCFWDQMSA-N
InChI
InChI=1S/C45H58N10O9S2/c1-25(56)38(39(48)58)55-45(64)37-24-66-65-23-36(53-40(59)31(47)19-26-9-3-2-4-10-26)44(63)51-34(20-27-14-16-29(57)17-15-27)42(61)52-35(21-28-22-49-32-12-6-5-11-30(28)32)43(62)50-33(41(60)54-37)13-7-8-18-46/h2-6,9-12,14-17,22,25,31,33-38,49,56-57H,7-8,13,18-21,23-24,46-47H2,1H3,(H2,48,58)(H,50,62)(H,51,63)(H,52,61)(H,53,59)(H,54,60)(H,55,64)/t25-,31-,33+,34+,35-,36+,37+,38+/m1/s1
IUPAC Name
(2S,3R)-2-{[(4R,7S,10R,13S,16R)-16-[(2R)-2-amino-3-phenylpropanamido]-7-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-10-[(1H-indol-3-yl)methyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-4-yl]formamido}-3-hydroxybutanamide
SMILES
C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
6918265
PubChem Substance
347828394
ChemSpider
5293471
ChEMBL
CHEMBL539934

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentRenal Cell Adenocarcinoma1
2TerminatedTreatmentMelanoma1

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 Solubility0.00927 mg/mLALOGPS
logP0.83ALOGPS
logP-1.8ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)7.7ChemAxon
pKa (Strongest Basic)10.61ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area325.98 Å2ChemAxon
Rotatable Bond Count16ChemAxon
Refractivity250.18 m3·mol-1ChemAxon
Polarizability98.26 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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Cyclic peptides / Phenylalanine and derivatives / Macrolactams / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Amphetamines and derivatives / 3-alkylindoles / Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / Fatty amides
show 12 more
Substituents
Alpha-oligopeptide / Cyclic alpha peptide / Phenylalanine or derivatives / Macrolactam / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / Amphetamine or derivatives / 3-alkylindole
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:19 / Updated on September 02, 2019 19:36