Details of the Drug

General Information of Drug (ID: DMMLESX)

Drug Name

ND1251

Synonyms

JLFMYEAXZNPWBK-REWPJTCUSA-N; Ro64-6198; Ro-64-6198; CHEMBL2088034; Ro-646198; Ro 64-6198; GTPL1684; SCHEMBL2240259; ZINC3963671; BDBM50420802; Ro646198; (1S,3aS)-8-(2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl)-1-phenyl-1,3,8-triaza-spiro[45]decan-4-one

Indication

Disease Entry	ICD 11	Status	REF
Depression	6A70-6A7Z	Discontinued in Phase 1	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

401.5

Topological Polar Surface Area (xlogp)

4.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C26H31N3O
IUPAC Name: 8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Canonical SMILES: C1C[C@H]2CC[C@@H](C3=CC=CC(=C23)C1)N4CCC5(CC4)C(=O)NCN5C6=CC=CC=C6
InChI: InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m0/s1
InChIKey: JLFMYEAXZNPWBK-REWPJTCUSA-N

Cross-matching ID

PubChem CID: 9844019
CAS Number: 280783-56-4
DrugBank ID: DB05132
TTD ID: D00ACC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nociceptin receptor (OPRL1)	TTNT7K8	OPRX_HUMAN	Agonist	[2]
Sphingomyelin phosphodiesterase 4 (SMPD4)	TTZSJIV	NSMA3_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Depression

ICD Disease Classification

6A70-6A7Z

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800020720)
2	The nociceptin receptor as a potential target in drug design. Drug News Perspect. 2001 Aug;14(6):335-45.
3	CenterWatch. Drugs in Clinical Trials Database. CenterWatch. 2008.
4	Peptidomimetic C5a receptor antagonists with hydrophobic substitutions at the C-terminus: increased receptor specificity and in vivo activity. Bioorg Med Chem Lett. 2006 Oct 1;16(19):5088-92.
5	Clinical pipeline report, company report or official report of Serodus ASA.
6	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
7	Emerging mechanisms and treatments for depression beyond SSRIs and SNRIs. Biochemical Pharmacology Volume 95, Issue 2, 15 May 2015, Pages 81-97.
8	Binding and in vitro activities of peptides with high affinity for the nociceptin/orphanin FQ receptor, ORL1. J Pharmacol Exp Ther. 1997 Nov;283(2):735-41.
9	Nociceptin receptor antagonist JTC-801 inhibits nitrous oxide-induced analgesia in mice. J Anesth. 2009;23(2):301-3.
10	Nocistatin and nociceptin given centrally induce opioid-mediated gastric mucosal protection. Peptides. 2008 Dec;29(12):2257-65.
11	Bioorg Med Chem Lett. 2007 Jun 1;17(11):3023-7. Epub 2007 Mar 23.Synthesis and structure-activity relationships of 4-hydroxy-4-phenylpiperidines as nociceptin receptor ligands: Part 1.