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CTT-1057

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

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Data Packages
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Identification

Generic Name
CTT-1057
DrugBank Accession Number
DB14965
Background

CTT-1057 is under investigation in clinical trial NCT03427476 (CTT1057, a Small Molecular Inhibitor of PSMA, as a Novel Imaging Agent of Neovascularization in Renal Cell Carcinoma).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 706.6078
Monoisotopic: 706.226266725
Chemical Formula
C28H40FN4O14P
Synonyms
Not Available
External IDs
  • CTT1057
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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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Dipeptides
Alternative Parents
Gamma-glutamyl amino acids / Glutamine and derivatives / Glutamic acid and derivatives / Tetracarboxylic acids and derivatives / N-acyl-L-alpha-amino acids / 4-halobenzoic acids and derivatives / Benzamides / Benzoyl derivatives / Phosphoric monoester monoamides / Fluorobenzenes
show 11 more
Substituents
4-halobenzoic acid or derivatives / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl
show 31 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
QMH3V8VSPB
CAS number
1628717-55-4
InChI Key
IZLOSIXADNUSCM-ACRUOGEOSA-N
InChI
InChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1
IUPAC Name
(2S)-2-({[(4S)-4-carboxy-4-[(4S)-4-carboxy-4-{6-[(4-fluorophenyl)formamido]hexanamido}butanamido]butoxy](hydroxy)phosphoryl}amino)pentanedioic acid
SMILES
OC(=O)CC[C@H](NP(O)(=O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)C1=CC=C(F)C=C1)C(O)=O)C(O)=O)C(O)=O

References

General References
Not Available
ChemSpider
35034402
BindingDB
50088185
ChEMBL
CHEMBL3427435
ZINC
ZINC000098209433
PDBe Ligand
T57
PDB Entries
4jyw

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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3CompletedDiagnosticNeoplasms of the Prostate / Prostate Cancer / Recurrences1somestatusstop reasonjust information to hide
2, 3CompletedDiagnosticNeoplasms of the Prostate / Prostate Cancer1somestatusstop reasonjust information to hide
1CompletedDiagnosticProstate Cancer1somestatusstop reasonjust information to hide
1CompletedDiagnosticRenal Cell Carcinoma (RCC)1somestatusstop reasonjust information to hide
1CompletedTreatmentProstate Cancer1somestatusstop reasonjust information to hide

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 Solubility0.0209 mg/mLALOGPS
logP-0.03ALOGPS
logP-0.59Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)2.77Chemaxon
Physiological Charge-5Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area295.06 Å2Chemaxon
Rotatable Bond Count25Chemaxon
Refractivity160.1 m3·mol-1Chemaxon
Polarizability67.71 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-000i-0112419100-aba25ed66e2481f81a04
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000009000-51e9d374b81c65a9902e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-1610339000-576c13bb16cf1014aea1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0910208000-b3f2bcba847c013d18e7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-003b-9888117000-8dd72ed8adf09e866430
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0089-0523902000-df052aa8719fde8ee3cd
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-246.4452
predicted
DeepCCS 1.0 (2019)
[M+H]+248.34062
predicted
DeepCCS 1.0 (2019)
[M+Na]+254.20604
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 14:38 / Updated at June 12, 2020 16:53