Details of the Drug

General Information of Drug (ID: DMEAUJT)

Drug Name
US8901295, F609
Synonyms SCHEMBL2039766; CHEMBL3647430; BDBM140001; US8901295, F609
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 382.5
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H26N4O3
IUPAC Name
1-[(4-aminophenyl)methyl]-3-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
Canonical SMILES
COC1=CC=CC=C1C2CCCN2C(=O)CNC(=O)NCC3=CC=C(C=C3)N
InChI
InChI=1S/C21H26N4O3/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)
InChIKey
VJEMAKQKNYWEFQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
67257644
ChEBI ID
CHEMBL3647430
TTD ID
D08YMT
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Rotamase D (PPID) TTNAFOU PPID_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibitors of cyclophilins and uses thereof. US8901295.