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]
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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

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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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: 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.