Carotegrast methyl

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

Identification

Generic Name
Carotegrast methyl
DrugBank Accession Number
DB16119
Background

Carotegrast methyl is under investigation in clinical trial NCT03531892 (A Study to Evaluate the Safety and Efficacy of AJM300 in Participants With Active Ulcerative Colitis).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 569.44
Monoisotopic: 568.1280254
Chemical Formula
C28H26Cl2N4O5
Synonyms
  • Carotegrast methyl

Pharmacology

Indication

Not Available

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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
OYK17DYO9M
CAS number
401905-67-7
InChI Key
MMHHPKCJJIFLBQ-QFIPXVFZSA-N
InChI
InChI=1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)/t22-/m0/s1
IUPAC Name
methyl (2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[6-(dimethylamino)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl]phenyl}propanoate
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)N1C(=O)N(C)C2=C(C=C(C=C2)N(C)C)C1=O)NC(=O)C1=C(Cl)C=CC=C1Cl

References

General References
Not Available
ChemSpider
8048469
ZINC
ZINC000070647168

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentUlcerative Colitis1

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 Solubility0.00165 mg/mLALOGPS
logP4.1ALOGPS
logP4.73Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)12.53Chemaxon
pKa (Strongest Basic)3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area99.26 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity149.55 m3·mol-1Chemaxon
Polarizability58.16 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
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/MSsplash10-066r-0001090000-644e6236574cf4acb1e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-4301090000-8820e3e88ef9bb9b4d6d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0006090000-a40a3d5d384ae03fbd7f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-008c-9503740000-af215d86d027405c73a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0077-0839210000-256e8e878cb32e9bcb3d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-9224220000-a48ef96923b164588b9d
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:12 / Updated at February 21, 2021 18:55