Details of the Drug

General Information of Drug (ID: DM4GKV2)

Drug Name

TAK-243

Synonyms

Tak-243; V9GGV0YCDI; UNII-V9GGV0YCDI; Uae inhibitor MLN7243; SCHEMBL15191794; KJDAGXLMHXUAGV-DGWLBADLSA-N; Sulfamic acid, ((1R,2R,3S,4R)-2,3-dihydroxy-4-((2-(3-((trifluoromethyl)thio)phenyl)pyrazolo(1,5-a)pyrimidin-7-yl)amino)cyclopentyl)methyl ester; ((1R,2R,3S,4R)-2,3-dihydroxy-4-(2-(3-(trifluoromethylthio)phenyl)pyrazolo[1,5-a]pyrimidin-7-ylamino)cyclopentyl)methyl sulfamate; ((1R,2R,3S,4R)-2,3-Dihydroxy-4-((2-(3-(trifluoromethylsulfanyl)phenyl)pyrazolo(1,5-a)pyrimidin-7-yl)amino)cyclopentyl)methyl sulfamate

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

519.5

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C19H20F3N5O5S2
IUPAC Name: [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
Canonical SMILES: C1[C@@H]([C@H]([C@H]([C@@H]1NC2=CC=NC3=CC(=NN23)C4=CC(=CC=C4)SC(F)(F)F)O)O)COS(=O)(=O)N
InChI: InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1
InChIKey: KJDAGXLMHXUAGV-DGWLBADLSA-N

Cross-matching ID

PubChem CID: 71715374
ChEBI ID: CHEMBL4297405
CAS Number: 1450833-55-2
UNII: V9GGV0YCDI
DrugBank ID: DB15013
TTD ID: D0T4PA

Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ubiquitin-activating enzyme (UBA)	TTU8HT1	NOUNIPROTAC	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
116 kDa U5 small nuclear ribonucleoprotein component (EFTUD2)	OT3X7QG2	U5S1_HUMAN	Post-Translational Modifications	[2]
14-3-3 protein sigma (SFN)	OTLJCZ1U	1433S_HUMAN	Post-Translational Modifications	[2]
17S U2 SnRNP complex component HTATSF1 (HTATSF1)	OTLQ1ZLS	HTSF1_HUMAN	Post-Translational Modifications	[2]
2-(3-amino-3-carboxypropyl)histidine synthase subunit 1 (DPH1)	OT0QU3JY	DPH1_HUMAN	Post-Translational Modifications	[2]
26S proteasome non-ATPase regulatory subunit 1 (PSMD1)	OTW258OV	PSMD1_HUMAN	Post-Translational Modifications	[2]
26S proteasome non-ATPase regulatory subunit 11 (PSMD11)	OT8KO67V	PSD11_HUMAN	Post-Translational Modifications	[2]
26S proteasome non-ATPase regulatory subunit 12 (PSMD12)	OTWICA51	PSD12_HUMAN	Post-Translational Modifications	[2]
26S proteasome non-ATPase regulatory subunit 2 (PSMD2)	OT6HZHN7	PSMD2_HUMAN	Post-Translational Modifications	[2]
26S proteasome regulatory subunit 4 (PSMC1)	OTLHD56E	PRS4_HUMAN	Post-Translational Modifications	[2]
26S proteasome regulatory subunit 6A (PSMC3)	OTSKT0JI	PRS6A_HUMAN	Post-Translational Modifications	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	Inhibiting ubiquitination causes an accumulation of SUMOylated newly synthesized nuclear proteins at PML bodies. J Biol Chem. 2019 Oct 18;294(42):15218-15234. doi: 10.1074/jbc.RA119.009147. Epub 2019 Jul 8.