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]
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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
CAS Number: 150705-88-7
TTD ID: D0N1PA

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.