Details of the Drug

General Information of Drug (ID: DMCGF3U)

Drug Name
NNC052090
Synonyms NNC 05-2090
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) 414.5
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C27H30N2O2
IUPAC Name
1-(3-carbazol-9-ylpropyl)-4-(2-methoxyphenyl)piperidin-4-ol
Canonical SMILES
COC1=CC=CC=C1C2(CCN(CC2)CCCN3C4=CC=CC=C4C5=CC=CC=C53)O
InChI
InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
InChIKey
XZZYCJOGZYEPPW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9888030
ChEBI ID
CHEMBL1446457
TTD ID
D0P3KI
VARIDT ID
DR01089
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Na(+)/Cl(-) betaine/GABA transporter (SLC6A12) TTQBMPI S6A12_HUMAN Inhibitor [2]
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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: 4610).
2 1-(3-(9H-carbazol-9-yl)-1-propyl)-4-(2-methoxyphenyl)-4-piperidinol, a novel subtype selective inhibitor of the mouse type II GABA-transporter. Br J Pharmacol. 1997 Mar;120(6):983-5.