Details of the Drug

General Information of Drug (ID: DMA7DH0)

Drug Name

DPC-168

Indication

Disease Entry	ICD 11	Status	REF
Allergic rhinitis	CA08.0	Discontinued in Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

465.6

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C28H36FN3O2
IUPAC Name: 1-(3-acetylphenyl)-3-[(1R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
Canonical SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)N[C@@H]2CCCCC2CN3CCC[C@H](C3)CC4=CC=C(C=C4)F
InChI: InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34)/t22-,24?,27+/m0/s1
InChIKey: ASRDPULQBHFPGU-RJCBHOSBSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor type 3 (CCR3)	TTD3XFU	CCR3_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Allergic rhinitis

ICD Disease Classification

CA08.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
C-C chemokine receptor type 3 (CCR3)	DTT	CCR3	2.97E-06	-0.44	-0.48

Molecular Expression Atlas (MEA)

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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 800015460)
2	CC chemokine receptor-3 (CCR3) antagonists: improving the selectivity of DPC168 by reducing central ring lipophilicity. Bioorg Med Chem Lett. 2007 Jun 1;17(11):2992-7.