EC-0652

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

Identification

Generic Name
EC-0652
DrugBank Accession Number
DB15340
Background

EC-0652 is under investigation in clinical trial NCT02202447 (Phase 1 of EC1169 In Patients With Recurrent MCRPC).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 1060.14
Monoisotopic: 1059.421912843
Chemical Formula
C47H65N9O17S
Synonyms
Not Available
External IDs
  • EC0652

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
RWY5U5KZV3
CAS number
1025066-50-5
InChI Key
VHRCAJFLDBPRPG-POFDKVPJSA-N
InChI
InChI=1S/C47H65N9O17S/c48-29(40(63)52-34(24-39(61)62)43(66)54-35(26-74)46(71)72)25-50-41(64)32(22-27-12-6-4-7-13-27)53-42(65)33(23-28-14-8-5-9-15-28)51-37(58)16-10-2-1-3-11-21-49-36(57)19-17-30(44(67)68)55-47(73)56-31(45(69)70)18-20-38(59)60/h4-9,12-15,29-35,74H,1-3,10-11,16-26,48H2,(H,49,57)(H,50,64)(H,51,58)(H,52,63)(H,53,65)(H,54,66)(H,59,60)(H,61,62)(H,67,68)(H,69,70)(H,71,72)(H2,55,56,73)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
IUPAC Name
(2S)-2-({[(1S)-3-[(7-{[(1S)-1-{[(1S)-1-{[(2S)-2-amino-2-{[(1S)-2-carboxy-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}heptyl)carbamoyl]-1-carboxypropyl]carbamoyl}amino)pentanedioic acid
SMILES
N[C@@H](CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCCCCCCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(O)=O

References

General References
Not Available
ChemSpider
75531293

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00429 mg/mLALOGPS
logP-0.76ALOGPS
logP-4.1Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)2.58Chemaxon
pKa (Strongest Basic)7.12Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count18Chemaxon
Hydrogen Donor Count15Chemaxon
Polar Surface Area428.25 Å2Chemaxon
Rotatable Bond Count36Chemaxon
Refractivity259.02 m3·mol-1Chemaxon
Polarizability107.71 Å3Chemaxon
Number of Rings2Chemaxon
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/MSsplash10-03du-9011402675-4d25af84608cb713af3d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-7912000374-93ca8b2c30ceb3c9a3ba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1900000066-18edb5dea33430b4d06b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02if-9300012766-f12f5f30bee03413f86f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w2i-3900000463-8202db80128b284e2554
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ss-4800200895-a8b6116600daac7d9c51
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:16 / Updated at June 12, 2020 16:53