Details of the Drug

General Information of Drug (ID: DMH16ND)

Drug Name
TAK-100
Synonyms CHEMBL1672127
Indication
Disease Entry ICD 11 Status REF
Diabetic complication 5A2Y Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 354.5
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H30N2O2
IUPAC Name
2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid
Canonical SMILES
CCC1=C(C(=C(C(=N1)CC(C)(C)C)CN)C2=CC=C(C=C2)C)CC(=O)O
InChI
InChI=1S/C22H30N2O2/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5/h7-10H,6,11-13,23H2,1-5H3,(H,25,26)
InChIKey
HQVOROHHYWZJLD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11996845
TTD ID
D0Q4YP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dipeptidyl peptidase 4 (DPP-4) TTDIGC1 DPP4_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Diabetic complication
ICD Disease Classification 5A2Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dipeptidyl peptidase 4 (DPP-4) DTT DPP4 9.54E-01 -0.27 -1.85
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 800028364)
2 Clinical pipeline report, company report or official report of Takeda (2009).