Details of the Drug

General Information of Drug (ID: DMDYT6P)

Drug Name
PMID25742366C14b
Synonyms GTPL8684
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 437.4
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H26Cl2N4O2
IUPAC Name
4-[3-[(1-amino-2-chloroethyl)amino]propyl]-1-[[3-(2-chlorophenyl)phenyl]methyl]-5-hydroxyimidazolidin-2-one
Canonical SMILES
C1=CC=C(C(=C1)C2=CC=CC(=C2)CN3C(C(NC3=O)CCCNC(CCl)N)O)Cl
InChI
InChI=1S/C21H26Cl2N4O2/c22-12-19(24)25-10-4-9-18-20(28)27(21(29)26-18)13-14-5-3-6-15(11-14)16-7-1-2-8-17(16)23/h1-3,5-8,11,18-20,25,28H,4,9-10,12-13,24H2,(H,26,29)
InChIKey
TXEBWPPWSVMYOA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
91827386
TTD ID
D0C4DE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Peptidyl arginine deiminase type III (PADI3) TTSCHFW PADI3_HUMAN Inhibitor [1]
Peptidyl arginine deiminase type IV (PADI4) TTQHAXM PADI4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Identification of multiple structurally distinct, nonpeptidic small molecule inhibitors of protein arginine deiminase 3 using a substrate-based fragment method. J Am Chem Soc. 2015 Mar 18;137(10):3616-21.