Details of the Drug

General Information of Drug (ID: DMT8WVZ)

Drug Name
US10065972, Example 396
Synonyms SCHEMBL18335771; BDBM273125; US10065972, Example 396; (R)-N-benzyl-1-[6-(2-hydroxyethyl)-7-oxo-5-trifluoromethyl-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) 467.5
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C20H20F3N5O3S
IUPAC Name
(2R)-N-benzyl-1-[6-(2-hydroxyethyl)-7-oxo-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES
C1C[C@@H](N(C1)C2=NC3=C(S2)N=C(N(C3=O)CCO)C(F)(F)F)C(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C20H20F3N5O3S/c21-20(22,23)18-26-16-14(17(31)28(18)9-10-29)25-19(32-16)27-8-4-7-13(27)15(30)24-11-12-5-2-1-3-6-12/h1-3,5-6,13,29H,4,7-11H2,(H,24,30)/t13-/m1/s1
InChIKey
SXQHHSSAGQUGBT-CYBMUJFWSA-N
Cross-matching ID
PubChem CID
124152697
ChEBI ID
CHEMBL5896376
TTD ID
D0QE9Q
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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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Bicyclic or tricyclic heterocyclic compound. US10065972.