Details of the Drug

General Information of Drug (ID: DMQ6YAZ)

Drug Name
EMD-534085
Synonyms
EMD-534085; 858668-07-2; EMD534085; EMD 534085; UNII-AL67QX8036; CHEMBL1077204; AL67QX8036; 1-(2-(Dimethylamino)ethyl)-3-(((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano(3,2-C)quinolin-2-yl)methyl)urea; 1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl}urea
Indication
Disease Entry ICD 11 Status REF
Haematological malignancy 2B33.Y Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 476.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H31F3N4O2
IUPAC Name
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
Canonical SMILES
CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](NC3=C([C@H]2O1)C=C(C=C3)C(F)(F)F)C4=CC=CC=C4
InChI
InChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1
InChIKey
MARIUIDCPUZLKZ-FUKQBSRTSA-N
Cross-matching ID
PubChem CID
23634407
ChEBI ID
CHEMBL1077204
CAS Number
858668-07-2
TTD ID
D0Q5QC
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Kinesin spindle messenger RNA (KIF11 mRNA) TTBGTCW KIF11_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
E3 ubiquitin-protein ligase XIAP OT24GP9B XIAP_HUMAN Gene/Protein Processing [3]
Histone H2AX (H2AX) OT18UX57 H2AX_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800027260)
2 The discovery and optimization of hexahydro-2H-pyrano[3,2-c]quinolines (HHPQs) as potent and selective inhibitors of the mitotic kinesin-5. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1491-5.
3 Cell type variation in responses to antimitotic drugs that target microtubules and kinesin-5. Cancer Res. 2008 May 1;68(9):3269-76. doi: 10.1158/0008-5472.CAN-07-6699.