Details of the Drug

General Information of Drug (ID: DMN02XD)

Drug Name
TAK-029
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Discontinued in Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 433.4
Logarithm of the Partition Coefficient (xlogp) -1.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H23N5O7
IUPAC Name
2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid
Canonical SMILES
COC(=O)C[C@H]1C(=O)N(CCN1C(=O)CNC(=O)C2=CC=C(C=C2)C(=N)N)CC(=O)O
InChI
InChI=1S/C19H23N5O7/c1-31-16(28)8-13-19(30)23(10-15(26)27)6-7-24(13)14(25)9-22-18(29)12-4-2-11(3-5-12)17(20)21/h2-5,13H,6-10H2,1H3,(H3,20,21)(H,22,29)(H,26,27)/t13-/m0/s1
InChIKey
CRFQJHNXTNBRQR-ZDUSSCGKSA-N
Cross-matching ID
PubChem CID
9824171
ChEBI ID
CHEMBL310081
CAS Number
176655-58-6
TTD ID
D0D7GE
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa) TT38RM1 ITA2B_HUMAN ; ITB3_HUMAN Modulator [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
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa) DTT ITGA2B; ITGB3 7.83E-01 -0.11 -0.45
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 800005011)
2 Platelet protective effect of TAK-029, a novel glycoprotein IIb/IIIa antagonist: an in vitro study. Artif Organs. 1998 Apr;22(4):348-52.