Details of the Drug

General Information of Drug (ID: DM7O2K1)

Drug Name

VER-3323

Synonyms

VER-3323; Lopac-V-1889; CHEMBL309760; 259857-99-3; (2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine; (S)-2-(6-Bromo-2,3-dihydro-indol-1-yl)-1-methyl-ethylamine; SR-01000075153; NCGC00016082-01; AC1O7G7U; Lopac0_000659; GTPL168; SCHEMBL7674586; BDBM50144840; 1H-Indole-1-ethanamine, 6-bromo-2,3-dihydro-alpha-methyl-, (alphaS)-; CCG-204745; NCGC00162213-01; NCGC00162213-02; LS-193647; SR-01000075153-5

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)

255.15

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C11H15BrN2
IUPAC Name: (2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine
Canonical SMILES: C[C@@H](CN1CCC2=C1C=C(C=C2)Br)N
InChI: InChI=1S/C11H15BrN2/c1-8(13)7-14-5-4-9-2-3-10(12)6-11(9)14/h2-3,6,8H,4-5,7,13H2,1H3/t8-/m0/s1
InChIKey: QGRQJMXAQYGAKK-QMMMGPOBSA-N

Cross-matching ID

PubChem CID: 6604042
TTD ID: D00GOY

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	Inhibitor	[2]
5-HT 2B receptor (HTR2B)	TT0K1SC	5HT2B_HUMAN	Inhibitor	[2]
5-HT 2C receptor (HTR2C)	TTWJBZ5	5HT2C_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
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)

MEA Detail

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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: 168).
2	Indoline derivatives as 5-HT(2C) receptor agonists. Bioorg Med Chem Lett. 2004 May 3;14(9):2367-70.