Details of the Drug

General Information of Drug (ID: DMWI9XS)

Drug Name

2,3-Dihydro-1H-isoindole

Synonyms

Isoindoline; 496-12-8; 2,3-dihydro-1H-isoindole; 1H-Isoindole, 2,3-dihydro-; Isoindoline, 97%; CHEMBL118475; GWVMLCQWXVFZCN-UHFFFAOYSA-N; iso-indoline; 2-Azaindan; 1,3-dihydroisoindole; 1,2-dihydroisoindole; PubChem16248; ACMC-1AM9E; AC1Q1IE0; AC1L9MF9; 1,3-dihydro-2H-isoindole; SCHEMBL10612; KSC222C5F; SCHEMBL2764305; CTK1C2152; MolPort-000-165-448; KS-000013BD; BCP01139; ACN-S003606; ZINC4111883; ACN-S001460; ANW-30800; STK077165; BDBM50052887; AN-716; BBL000565; AKOS000283835; TRA0077123; RTC-060566; CM10320; MB01342

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)

119.16

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C8H9N
IUPAC Name: 2,3-dihydro-1H-isoindole
Canonical SMILES: C1C2=CC=CC=C2CN1
InChI: InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2
InChIKey: GWVMLCQWXVFZCN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 422478
CAS Number: 496-12-8
TTD ID: D07SYG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-2A (ADRA2A)	TTWG9A4	ADA2A_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-2B (ADRA2B)	TTWM4TY	ADA2B_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-2C (ADRA2C)	TT2NUT5	ADA2C_HUMAN	Inhibitor	[1]

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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
Adrenergic receptor alpha-2C (ADRA2C)	DTT	ADRA2C	1.76E-01	-0.06	-0.28

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Effect of ring size or an additional heteroatom on the potency and selectivity of bicyclic benzylamine-type inhibitors of phenylethanolamine N-meth... J Med Chem. 1996 Aug 30;39(18):3539-46.