Details of the Drug

General Information of Drug (ID: DM5UWH9)

Drug Name
1-Ethyl-3-imidazol-1-ylmethyl-1H-indole
Synonyms
CHEMBL115899; 72818-64-5; 1-Ethyl-3-imidazol-1-ylmethyl-1H-indole; SCHEMBL11496228; CTK2G2099; DTXSID10438234; BDBM50022117; ZINC27096766; 1-Ethyl-3-[(1H-imidazol-1-yl)methyl]-1H-indole; 1H-Indole, 1-ethyl-3-(1H-imidazol-1-ylmethyl)-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 225.29
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C14H15N3
IUPAC Name
1-ethyl-3-(imidazol-1-ylmethyl)indole
Canonical SMILES
CCN1C=C(C2=CC=CC=C21)CN3C=CN=C3
InChI
InChI=1S/C14H15N3/c1-2-17-10-12(9-16-8-7-15-11-16)13-5-3-4-6-14(13)17/h3-8,10-11H,2,9H2,1H3
InChIKey
KIIFZBAPVHIJQJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10331244
CAS Number
72818-64-5
TTD ID
D05VAN

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]
Molecular Interaction Atlas (MIA) 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
Steroid 11-beta-hydroxylase (CYP11B1) DTT CYP11B1 4.31E-04 -0.03 -0.13
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.