Details of the Drug

General Information of Drug (ID: DMEGNJK)

Drug Name

SB269652

Synonyms

SB-269652; SB-269,652

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

426.6

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C27H30N4O
IUPAC Name: N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide
Canonical SMILES: C1CC(CCC1CCN2CCC3=C(C2)C=C(C=C3)C#N)NC(=O)C4=CC5=CC=CC=C5N4
InChI: InChI=1S/C27H30N4O/c28-17-20-5-8-21-12-14-31(18-23(21)15-20)13-11-19-6-9-24(10-7-19)29-27(32)26-16-22-3-1-2-4-25(22)30-26/h1-5,8,15-16,19,24,30H,6-7,9-14,18H2,(H,29,32)
InChIKey: JGLGOAQPUQITLD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Modulator (allosteric modulator)	[2]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Modulator (allosteric modulator)	[3]

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Molecular Interaction Atlas (MIA)

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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
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

Molecular Expression Atlas (MEA)

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References

1	Bridging the gap: bitopic ligands of G-protein-coupled receptors. Trends Pharmacol Sci. 2013 Jan;34(1):59-66.
2	A new mechanism of allostery in a G protein-coupled receptor dimer. Nat Chem Biol. 2014 Sep;10(9):745-52.
3	Investigation of the binding and functional properties of extended length D3 dopamine receptor-selective antagonists. Eur Neuropsychopharmacol. 2015 Sep;25(9):1448-61.