Details of the Drug

General Information of Drug (ID: DMBQ87R)

Drug Name

TAK-044

Synonyms

TAK 044; 2-[(2R,5S,8S,11S,14S,17R)-8-(carboxymethyl)-17-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-5-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-11-thiophen-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid; AC1NSKOX; TAK044

Indication

Disease Entry	ICD 11	Status	REF
Renal failure	GB60-GB6Z	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

972

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Chemical Identifiers

Formula: C45H51N9Na2O11S
IUPAC Name: disodium;2-[(2R,5S,8S,11S,14S,17R)-8-(carboxylatomethyl)-17-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-11-thiophen-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetate
Canonical SMILES: CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)C2=CC=CS2)CC(=O)[O-])CC(=O)N3CCN(CC3)C4=CC=CC=C4)CC(=O)[O-])CC5=CNC6=CC=CC=C65.[Na+].[Na+]
InChI: InChI=1S/C45H53N9O11S.2Na/c1-25(2)19-30-40(60)47-31(20-26-24-46-29-12-7-6-11-28(26)29)41(61)49-33(22-37(56)57)43(63)48-32(21-36(55)54-16-14-53(15-17-54)27-9-4-3-5-10-27)42(62)50-34(23-38(58)59)44(64)52-39(45(65)51-30)35-13-8-18-66-35;;/h3-13,18,24-25,30-34,39,46H,14-17,19-23H2,1-2H3,(H,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,65)(H,52,64)(H,56,57)(H,58,59);;/q;2*+1/p-2/t30-,31+,32-,33+,34-,39+;;/m0../s1
InChIKey: UWHBIISPHYTOGL-PFSAEEMXSA-L

Cross-matching ID

PubChem CID: 123882
CAS Number: 157380-72-8
TTD ID: D0P0DT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endothelin receptor (EDNR)	TTCV6O0	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3913).
2	Pharmacology of a non-selective ETA and ETB receptor antagonist, TAK-044 and the inhibition of myocardial infarct size in rats. Br J Pharmacol. 1995 Mar;114(5):949-54.