Details of the Drug

General Information of Drug (ID: DMFTW0U)

Drug Name
RO116-4875/608
Synonyms RO116-4875/608; GTPL789; SCHEMBL1223356; FQHUEFRHSWYBQS-QHCPKHFHSA-N; 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 538.5
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C27H37Cl2N3O4
IUPAC Name
1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
Canonical SMILES
CC(C)[C@H](CN1CCC(CC1)CC2=CC(=C(C=C2)Cl)Cl)NC(=O)NC3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C27H37Cl2N3O4/c1-17(2)23(31-27(33)30-20-14-24(34-3)26(36-5)25(15-20)35-4)16-32-10-8-18(9-11-32)12-19-6-7-21(28)22(29)13-19/h6-7,13-15,17-18,23H,8-12,16H2,1-5H3,(H2,30,31,33)/t23-/m0/s1
InChIKey
FQHUEFRHSWYBQS-QHCPKHFHSA-N
Cross-matching ID
PubChem CID
10098735
TTD ID
D0B0NO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
CCR3 messenger RNA (CCR3 mRNA) TTU3Y87 CCR3_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
CCR3 messenger RNA (CCR3 mRNA) DTT CCR3 3.77E-02 -0.01 -0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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. (Ligand id: 789).
2 Responses of leukocytes to chemokines in whole blood and their antagonism by novel CC-chemokine receptor 3 antagonists. Am J Respir Crit Care Med. 2002 Jun 15;165(12):1602-9.