Details of the Drug

General Information of Drug (ID: DMBZ60O)

Drug Name

3-Imidazol-1-ylmethyl-1H-indole

Synonyms

CHEMBL116794; 3-Imidazol-1-ylmethyl-1H-indole; 1H-Indole, 3-(1H-imidazol-1-ylmethyl)-; 19714-15-9; MLS000105265; AC1LGCIB; Cambridge id 5261471; CBDivE_013805; SCHEMBL9214699; 3-(imidazol-1-ylmethyl)indole; CTK0E0809; DTXSID40355147; FRADTKAUXQUOIJ-UHFFFAOYSA-N; MolPort-001-788-875; HMS2390H20; ZINC293947; 3-(imidazol-1-ylmethyl)-1H-indole; BDBM50022120; AKOS030489795; MCULE-1147695503; 3-(1H-imidazol-1-ylmethyl)-1H-Indole; BAS 01027138; 1-(1H-Indole-3-ylmethyl)-1H-imidazole

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)

197.24

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C12H11N3
IUPAC Name: 3-(imidazol-1-ylmethyl)-1H-indole
Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CN3C=CN=C3
InChI: InChI=1S/C12H11N3/c1-2-4-12-11(3-1)10(7-14-12)8-15-6-5-13-9-15/h1-7,9,14H,8H2
InChIKey: FRADTKAUXQUOIJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 792486
CAS Number: 19714-15-9
TTD ID: D00RRV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 11-beta-hydroxylase (CYP11B1)	TTIQUX7	C11B1_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
Steroid 11-beta-hydroxylase (CYP11B1)	DTT	CYP11B1	4.31E-04	-0.03	-0.13

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Selective thromboxane synthetase inhibitors. 2. 3-(1H-imidazol-1-ylmethyl)-2-methyl-1H-indole-1-propanoic acid and analogues. J Med Chem. 1986 Mar;29(3):342-6.