Details of the Drug

General Information of Drug (ID: DMZJVR5)

• Drug Name: ATI-17000
• Synonyms: CompB; J-113397; UNII-00M5444DIY; CHEMBL357076; 00M5444DIY; J113397; 1-[(3R,4R)-1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one; 1-[(3R,4R)-1-cyclooctylmethyl-3-hydroxymethyl-4-piperidyl]-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one; AC1NSK6N; J-113,397; 1-(1-cyclooctylmethyl-3-hydroxymethyl-4-piperidyl)-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one; 256640-45-6; SCHEMBL875219; J 113397; GTPL1691; (+)-J-113397; ZINC1483900; BDBM50083230; NCGC00344513-02; 2H-Benzimidazol-2-one,

Indication

Disease Entry	ICD 11	Status	REF
Irritable bowel syndrome	DD91.0	Preclinical	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 399.6
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C24H37N3O2
  IUPAC Name: 1-[(3R,4R)-1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
  Canonical SMILES: CCN1C2=CC=CC=C2N(C1=O)[C@@H]3CCN(C[C@H]3CO)CC4CCCCCCC4
  InChI: InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1
  InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
• Cross-matching ID:
  PubChem CID: 5311194
  ChEBI ID: CHEMBL357076
  CAS Number: 256640-45-6
  TTD ID: D0M1YN
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 3A receptor (HTR3A)	TTPC4TU	5HT3A_HUMAN	Antagonist	[1]
Nociceptin receptor (OPRL1)	TTNT7K8	OPRX_HUMAN	Antagonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Irritable bowel syndrome
• ICD Disease Classification: DD91.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Nociceptin receptor (OPRL1)	DTT	OPRL1	1.75E-01	0.05	0.25

References

• [1] Emerging drugs for irritable bowel syndrome. Expert Opin Emerg Drugs. 2006 May;11(2):293-313.
• [2] Nocistatin and nociceptin given centrally induce opioid-mediated gastric mucosal protection. Peptides. 2008 Dec;29(12):2257-65.