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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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.