Details of the Drug

General Information of Drug (ID: DM3PVBJ)

Drug Name
M2698
Synonyms HXAUJHZZPCBFPN-QGZVFWFLSA-N; 1379545-95-5; SCHEMBL15262358; EX-A1187; AKOS030627134; M2698(MSC-2363318A)
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 449.9
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H19ClF3N5O
IUPAC Name
4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide
Canonical SMILES
C1CN(C1)C[C@H](C2=CC(=C(C=C2)Cl)C(F)(F)F)NC3=NC=NC4=C3C=CC=C4C(=O)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
InChIKey
HXAUJHZZPCBFPN-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
89808643
ChEBI ID
CHEMBL4871106
CAS Number
1379545-95-5
UNII
0DXG50I4WD
DrugBank ID
DB15431
TTD ID
D06HYF
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
RAC-alpha serine/threonine-protein kinase (AKT1) TTWTSCV AKT1_HUMAN Inhibitor [2]
RAC-gamma serine/threonine-protein kinase (AKT3) TTAZ05C AKT3_HUMAN Inhibitor [2]
Ribosomal protein S6 kinase beta-1 (S6K1) TTG0U4H KS6B1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
RAC-alpha serine/threonine-protein kinase (AKT1) DTT AKT1 2.63E-29 0.65 1.45
RAC-gamma serine/threonine-protein kinase (AKT3) DTT AKT3 6.79E-01 -0.02 -0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01971515) First-in-Human Dose Escalation Trial in Subjects With Advanced Malignancies. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)