Details of the Drug

General Information of Drug (ID: DM9D8XC)

Drug Name

RS-1748

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

430.5

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C23H25F3N4O
IUPAC Name: 2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine
Canonical SMILES: CCN(CC)CCOC1=CC=C(C=C1)C2=NC=C(C(=N2)NCC3=C(C=C(C=C3)F)F)F
InChI: InChI=1S/C23H25F3N4O/c1-3-30(4-2)11-12-31-19-9-6-16(7-10-19)22-28-15-21(26)23(29-22)27-14-17-5-8-18(24)13-20(17)25/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,27,28,29)
InChIKey: QWIZBXCRZIVLRC-UHFFFAOYSA-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 4 (CCR4)	TT7HQD0	CCR4_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Asthma

ICD Disease Classification

CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
C-C chemokine receptor type 4 (CCR4)	DTT	CCR4	2.33E-02	3.98E-03	0.03

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 61).