Details of the Drug

General Information of Drug (ID: DMIT4UN)

Drug Name
PMID16250654C37
Synonyms AC1OCFYZ; GTPL2239; BDBM50372611
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 497.6
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H33F2N3O3
IUPAC Name
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
Canonical SMILES
CC(C)C[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](C2=C(C=C(C=C2)F)F)C(=O)NC(C)C)C3CC4=CC=CC=C4C3
InChI
InChI=1S/C28H33F2N3O3/c1-15(2)11-23-26(34)32-24(19-12-17-7-5-6-8-18(17)13-19)28(36)33(23)25(27(35)31-16(3)4)21-10-9-20(29)14-22(21)30/h5-10,14-16,19,23-25H,11-13H2,1-4H3,(H,31,35)(H,32,34)/t23-,24-,25-/m1/s1
InChIKey
QGSYCKKZFPLTMQ-UBFVSLLYSA-N
Cross-matching ID
PubChem CID
6918854
ChEBI ID
CHEMBL196478
TTD ID
D0NC8V
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Oxytocin receptor (OTR) TTSCIUP OXYR_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 2,5-diketopiperazines as potent, selective, and orally bioavailable oxytocin antagonists. 2. Synthesis, chirality, and pharmacokinetics. J Med Chem. 2005 Nov 3;48(22):6956-69.