Details of the Drug

General Information of Drug (ID: DMG4RFO)

Drug Name
TAK-442
Synonyms
Letaxaban; TAK-442; 870262-90-1; UNII-Y3WB03966W; TAK 442; CHEMBL1095032; Y3WB03966W; 1-(1-{(2S)-3-[(6-Chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1H)-one; 2(1H)-Pyrimidinone,1-[1-[(2S)-3-[(6-chloro-2-naphthalenyl)sulfonyl]-2-hydroxy-1-oxopropyl]-4-piperidinyl]tetrahydro-; Letaxaban [USAN:INN]; 1-[1-[(2S)-3-[(6-Chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl]piperidin-4-yl]tetrahydropyrimidin-2(1H)-one; 3kl6; Letaxaban (USAN/INN); SCHEMBL766143; GEHAEMCVKDPMKO-HXUWFJFHSA-N
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 480
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H26ClN3O5S
IUPAC Name
1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-diazinan-2-one
Canonical SMILES
C1CNC(=O)N(C1)C2CCN(CC2)C(=O)[C@@H](CS(=O)(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)O
InChI
InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1
InChIKey
GEHAEMCVKDPMKO-HXUWFJFHSA-N
Cross-matching ID
PubChem CID
11641515
ChEBI ID
CHEMBL1095032
CAS Number
870262-90-1
UNII
Y3WB03966W
DrugBank ID
DB11984
TTD ID
D0D5RH
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor Xa (F10) TTCIHJA FA10_HUMAN Inhibitor [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Thrombosis
ICD Disease Classification DB61-GB90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Coagulation factor Xa (F10) DTT F10 4.84E-02 -0.28 -0.9
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 800027537)
2 Clinical pipeline report, company report or official report of Takeda (2009).