Details of the Drug

General Information of Drug (ID: DMBJQU6)

Drug Name
CGP-49823
Synonyms CGP-49823; CHEMBL290364; cgp49823; SCHEMBL6904655; BDBM50287397; {(R)-2-Benzyl-4-[(quinolin-4-ylmethyl)-amino]-piperidin-1-yl}-(3,5-dimethyl-phenyl)-methanone
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 463.6
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C31H33N3O
IUPAC Name
[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
Canonical SMILES
CC1=CC(=CC(=C1)C(=O)N2CC[C@@H](C[C@H]2CC3=CC=CC=C3)NCC4=CC=NC5=CC=CC=C45)C
InChI
InChI=1S/C31H33N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h3-12,14,16-18,27-28,33H,13,15,19-21H2,1-2H3/t27-,28+/m0/s1
InChIKey
WQZUOBIIPDZRJP-WUFINQPMSA-N
Cross-matching ID
PubChem CID
9869033
ChEBI ID
CHEMBL290364
CAS Number
150705-88-7
TTD ID
D0N1PA
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-P receptor (TACR1) TTZPO1L NK1R_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pain
ICD Disease Classification MG30-MG3Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-P receptor (TACR1) DTT TACR1 7.40E-01 0.02 0.07
Substance-P receptor (TACR1) DTT TACR1 8.57E-01 -0.02 -0.18
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 800004456)
2 The potency of the novel tachykinin receptor antagonist CGP49823 at rat and gerbil motoneurones in vitro. Eur J Pharmacol. 1998 Jan 26;342(2-3):203-8.