Details of the Drug

General Information of Drug (ID: DMLYIBO)

Drug Name

IIK7

Synonyms

IIK7; CHEMBL10009; IIK7, solid; AC1N5IDZ; Lopac-I-5531; IIK-7; Lopac0_000701; GTPL1350; SCHEMBL19612546; CTK8G0268; ZINC2510569; BDBM50086013; CCG-204786; NCGC00094053-02; NCGC00015557-03; NCGC00015557-02; NCGC00015557-01; NCGC00094053-01; EU-0100701; I 5531; SR-01000075939; L000306; SR-01000075939-1; N-[2-(2-methoxy-6H-isoindolo[2,3-a]indol-11-yl)ethyl]butanamide; N-Butanoyl 2-(9-methoxy-6H-isoindolo[2,1-a]indol-11-yl)ethanamine; N-[2-(2-methoxy-6H-isoindolo[2,1-a]indol-11-yl)ethyl]butanamide; N-Butanoyl 2-(9-methoxy-6H-iso-indolo[

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)

348.4

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C22H24N2O2
IUPAC Name: N-[2-(2-methoxy-6H-isoindolo[2,1-a]indol-11-yl)ethyl]butanamide
Canonical SMILES: CCCC(=O)NCCC1=C2C3=CC=CC=C3CN2C4=C1C=C(C=C4)OC
InChI: InChI=1S/C22H24N2O2/c1-3-6-21(25)23-12-11-18-19-13-16(26-2)9-10-20(19)24-14-15-7-4-5-8-17(15)22(18)24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,25)
InChIKey: RQYIUGOJQFWLAZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4172142
TTD ID: D01SNS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melatonin receptor type 1A (MTNR1A)	TT0WAIE	MTR1A_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Melatonin receptor type 1A (MTNR1A)	DTT	MTNR1A	5.71E-01	-0.08	-0.54

Molecular Expression Atlas (MEA)

MEA Detail

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: 1350).
2	Mapping the melatonin receptor. 6. Melatonin agonists and antagonists derived from 6H-isoindolo[2,1-a]indoles, 5,6-dihydroindolo[2,1-a]isoquinolines, and 6,7-dihydro-5H-benzo[c]azepino[2,1-a]indoles.J Med Chem. 2000 Mar 23;43(6):1050-61.