Details of the Drug

General Information of Drug (ID: DMCFOSG)

Drug Name
TAK-810
Synonyms N-[4-[3-(N-Benzyl-N-methylaminomethyl)-7-(2,6-difluorobenzyl)-5-isobutyryl-4-oxo-4,7-dihydrothieno[2,3-b]pyridin-2-yl]phenyl]-1-hydroxycyclopropanecarboxamide
Indication
Disease Entry ICD 11 Status REF
Prostate cancer 2C82.0 Discontinued in Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 655.8
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C37H35F2N3O4S
IUPAC Name
N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-1-hydroxycyclopropane-1-carboxamide
Canonical SMILES
CC(C)C(=O)C1=CN(C2=C(C1=O)C(=C(S2)C3=CC=C(C=C3)NC(=O)C4(CC4)O)CN(C)CC5=CC=CC=C5)CC6=C(C=CC=C6F)F
InChI
InChI=1S/C37H35F2N3O4S/c1-22(2)32(43)28-21-42(20-26-29(38)10-7-11-30(26)39)35-31(33(28)44)27(19-41(3)18-23-8-5-4-6-9-23)34(47-35)24-12-14-25(15-13-24)40-36(45)37(46)16-17-37/h4-15,21-22,46H,16-20H2,1-3H3,(H,40,45)
InChIKey
NWNSIURBDQNMCZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9939511
TTD ID
D06IYV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leutinizing-hormone-releasing hormone (GNRH1) TT0ID4A GON1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 02 Neoplasm
Disease Class ICD-11: 2C82 Prostate cancer
The Studied Tissue Prostate
The Studied Disease Prostate cancer [ICD-11:2C82]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Leutinizing-hormone-releasing hormone (GNRH1) DTT GNRH1 2.23E-01 0.04 0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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 800025713)
2 EP patent application no. 2018865, Combination comprising n-(3-methoxy-5-methylpyrazin-2-yl)-2-(4-[1,3,4-oxadiazol-2-yl]phenyl)pyridine-3-sulphonamide and an lhrh analogue and/or a bisphosphonate.