Details of the Drug

General Information of Drug (ID: DMFVS16)

Drug Name
KML110
Synonyms KML110
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) 377.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H23N3O3
IUPAC Name
(1-methyl-5-nitro-3-phenyl-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone
Canonical SMILES
CC1C2=C(C=C(C=C2)[N+](=O)[O-])C(=C1C(=O)N3CCN(CC3)C)C4=CC=CC=C4
InChI
InChI=1S/C22H23N3O3/c1-15-18-9-8-17(25(27)28)14-19(18)21(16-6-4-3-5-7-16)20(15)22(26)24-12-10-23(2)11-13-24/h3-9,14-15H,10-13H2,1-2H3
InChIKey
BBPOBHFPZPRPGB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
91827387
TTD ID
D0S9AT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nucleobindin-1 (NUCB1) TT6A5ZL NUCB1_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8702).
2 A Global Map of Lipid-Binding Proteins and Their Ligandability in Cells. Cell. 2015 Jun 18;161(7):1668-80.