Details of the Drug

General Information of Drug (ID: DMRQX9H)

Drug Name

CJ-12255

Indication

Disease Entry	ICD 11	Status	REF
Eczema	EA80-EA89	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

498.7

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C32H38N2O3
IUPAC Name: (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
Canonical SMILES: CC(C)C1=CC(=C(C=C1)OC)CN[C@H]2[C@H]3CCN([C@H]2C(C4=CC=CC=C4)C5=CC=CC=C5)C[C@@H]3C(=O)O
InChI: InChI=1S/C32H38N2O3/c1-21(2)24-14-15-28(37-3)25(18-24)19-33-30-26-16-17-34(20-27(26)32(35)36)31(30)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,18,21,26-27,29-31,33H,16-17,19-20H2,1-3H3,(H,35,36)/t26-,27-,30-,31-/m0/s1
InChIKey: UGYNIDYASJFWTR-FXZOGHEHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Eczema

ICD Disease Classification

EA80-EA89

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)

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References

1	HIV ANTIRETROVIRAL DRUG SUSCEPTIBILITY AND DRUG INTERACTIONS (DIRECTOR: MARK MANAK). The Children's Hospital of Philadelphia.
2	Neurokinin-1 receptor, a new modulator of lymphangiogenesis in obese-asthma phenotype. Life Sci. 2013 Aug 6;93(4):169-77.