NAV

M-2698

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

Identification

Generic Name
M-2698
DrugBank Accession Number
DB15431
Background

M-2698 is under investigation in clinical trial NCT01971515 (First-in-Human Dose Escalation Trial in Subjects With Advanced Malignancies).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 449.86
Monoisotopic: 449.1230224
Chemical Formula
C21H19ClF3N5O
Synonyms
  • MSC2363318A
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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
0DXG50I4WD
CAS number
1379545-95-5
InChI Key
HXAUJHZZPCBFPN-QGZVFWFLSA-N
InChI
InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1
IUPAC Name
4-{[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino}quinazoline-8-carboxamide
SMILES
NC(=O)C1=CC=CC2=C1N=CN=C2N[C@H](CN1CCC1)C1=CC(=C(Cl)C=C1)C(F)(F)F

References

General References
Not Available
ChemSpider
68054457
PDBe Ligand
1SK
PDB Entries
7n93

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentSolid Tumors1

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 Solubility0.0193 mg/mLALOGPS
logP3.35ALOGPS
logP3.52Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.09Chemaxon
pKa (Strongest Basic)7.84Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area84.14 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity114.36 m3·mol-1Chemaxon
Polarizability41.99 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0ue9-0000900000-f9eee3f97a1201a88c5d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0011900000-a75698a11134e1c18c06
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002k-0009700000-eac48068e865b55e6074
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zia-0109100000-33f1228e0127e210e4b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4s-9008500000-b6b10205c49d1439292e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-1009000000-c16680fe82f8a7f27357
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:29 / Updated at June 12, 2020 16:53