Details of the Drug

General Information of Drug (ID: DMBWJK4)

Drug Name
US10065972, Example 281
Synonyms SCHEMBL18335781; BDBM273097; US10065972, Example 281; (R)-N-benzyl-1-(5-difluoromethyl-6-methyl-7-oxo-6,7-dihydro-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-2-carboxamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 419.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H19F2N5O2S
IUPAC Name
(2R)-N-benzyl-1-[5-(difluoromethyl)-6-methyl-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES
CN1C(=O)C2=C(N=C1C(F)F)SC(=N2)N3CCC[C@@H]3C(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C19H19F2N5O2S/c1-25-15(14(20)21)24-17-13(18(25)28)23-19(29-17)26-9-5-8-12(26)16(27)22-10-11-6-3-2-4-7-11/h2-4,6-7,12,14H,5,8-10H2,1H3,(H,22,27)/t12-/m1/s1
InChIKey
VIBFDLHDQBMSOA-GFCCVEGCSA-N
Cross-matching ID
PubChem CID
124152707
ChEBI ID
CHEMBL5748738
TTD ID
D08ETC
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Kynurenine oxoglutarate transaminase II (AADAT) TTT3IXG AADAT_HUMAN Inhibitor [1]
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References

1 Bicyclic or tricyclic heterocyclic compound. US10065972.