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
Logarithm of the Partition Coefficient (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
ChEBI ID
CHEMBL2088034
CAS Number
280783-56-4
DrugBank ID
DB05132
TTD ID
D00ACC
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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 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) 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.