Details of the Drug

General Information of Drug (ID: DMH7JVA)

Drug Name
US8470836, 2
Synonyms SCHEMBL3101345; CHEMBL3644783; BDBM97575; US8470836, 2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 505.4
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C18H19F8N5O3
IUPAC Name
(6S)-1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one
Canonical SMILES
C1CC([C@@H](N(C1=O)C[C@H](CC(=O)N2CCC3=C(C2)N=C(N=C3C(F)(F)F)C(F)(F)F)N)O)(F)F
InChI
InChI=1S/C18H19F8N5O3/c19-16(20)3-1-11(32)31(15(16)34)6-8(27)5-12(33)30-4-2-9-10(7-30)28-14(18(24,25)26)29-13(9)17(21,22)23/h8,15,34H,1-7,27H2/t8-,15-/m0/s1
InChIKey
DMXWXVXGQLCKOY-AYVTZFPOSA-N
Cross-matching ID
PubChem CID
42635875
ChEBI ID
CHEMBL3644783
CAS Number
1173174-99-6
TTD ID
D0S8CH
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dipeptidyl-peptidase 7 (DPP7) TTOYT5L DPP2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Dipeptidyl peptidase-IV inhibiting compounds, methods of preparing the same, and pharmaceutical compositions containing the same as active agent. US8470836.