Details of the Drug

General Information of Drug (ID: DMAQOL0)

• Drug Name: 3-Imidazol-1-ylmethyl-2-isopropyl-1H-indole
• Synonyms: 72818-36-1; UK 34787; UK-34787; CHEMBL284356; 3-(1h-imidazol-1-ylmethyl)-2-(propan-2-yl)-1h-indole; 3-(imidazol-1-ylmethyl)-2-propan-2-yl-1H-indole; 3-Isopropyl-3-(1-imidazolylmethyl)indole; AC1L4YBG; 3-Imidazol-1-ylmethyl-2-isopropyl-1H-indole; AC1Q4X5Y; SCHEMBL11346119; CTK5D6874; DTXSID00223136; NZXGMVRYQLENHC-UHFFFAOYSA-N; BDBM50022121; NSC342229; AKOS030539398; NSC-342229; 3-(imidazol-1-ylmethyl)-2-isopropylindole; 3-Imidazol-1-ylmethyl-2-isopropyl-1H-indole(UK-34787); 1H-Indole, 3-(1H-imidazol-1-ylmethyl)-2-(1-methylethy

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 239.32
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C15H17N3
  IUPAC Name: 3-(imidazol-1-ylmethyl)-2-propan-2-yl-1H-indole
  Canonical SMILES: CC(C)C1=C(C2=CC=CC=C2N1)CN3C=CN=C3
  InChI: InChI=1S/C15H17N3/c1-11(2)15-13(9-18-8-7-16-10-18)12-5-3-4-6-14(12)17-15/h3-8,10-11,17H,9H2,1-2H3
  InChIKey: NZXGMVRYQLENHC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 194468
  CAS Number: 72818-36-1
  TTD ID: D01CGR

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 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

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.