Details of the Drug

General Information of Drug (ID: DM8JUBG)

Drug Name

Org 12962

Synonyms

Org-12962; Org12962

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)

265.66

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C10H11ClF3N3
IUPAC Name: 1-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine
Canonical SMILES: C1CN(CCN1)C2=NC(=C(C=C2)C(F)(F)F)Cl
InChI: InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2
InChIKey: QZYYPQAYSFBKPW-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Agonist	[2]
5-HT 2B receptor (HTR2B)	TT0K1SC	5HT2B_HUMAN	Agonist	[2]
5-HT 2C receptor (HTR2C)	TTWJBZ5	5HT2C_HUMAN	Agonist	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 2C receptor (HTR2C)	DTT	HTR2C	1.02E-02	-0.45	-0.37
5-HT 2C receptor (HTR2C)	DTT	HTR2C	2.27E-01	0.27	0.6
5-HT 2A receptor (HTR2A)	DTT	HTR2A	1.68E-01	-0.3	-0.14
5-HT 2A receptor (HTR2A)	DTT	HTR2A	5.59E-01	0.15	0.21
5-HT 2B receptor (HTR2B)	DTT	HTR2B	1.29E-01	-0.04	-0.14
5-HT 2B receptor (HTR2B)	DTT	HTR2B	1.13E-01	-0.04	-0.26

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression 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: 170).
2	Pharmacological characterisation of the agonist radioligand binding site of 5-HT(2A), 5-HT(2B) and 5-HT(2C) receptors. Naunyn Schmiedebergs Arch Pharmacol. 2004 Aug;370(2):114-23.