General Information of Drug (ID: DMJN0BL)

Drug Name
HAMI3379
Synonyms
HAMI3379; CHEMBL3342944; 712313-35-4; GTPL6197; SCHEMBL4518791; DTXSID80439859; MolPort-027-641-329; BDBM50033098; 3-[(3-carboxycyclohexyl)carbamoyl]-4-[3-[4-(4-cyclohexyloxybutoxy)phenyl]propoxy]benzoic Acid
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): 3 Molecular Weight (mw) 595.7
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C34H45NO8
IUPAC Name
3-[(3-carboxycyclohexyl)carbamoyl]-4-[3-[4-(4-cyclohexyloxybutoxy)phenyl]propoxy]benzoic acid
Canonical SMILES
C1CCC(CC1)OCCCCOC2=CC=C(C=C2)CCCOC3=C(C=C(C=C3)C(=O)O)C(=O)NC4CCCC(C4)C(=O)O
InChI
InChI=1S/C34H45NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h13-18,23,25,27-28H,1-12,19-22H2,(H,35,36)(H,37,38)(H,39,40)
InChIKey
HRJWSEPIRZRGCL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10438479
CAS Number
712313-35-4
TTD ID
D06AYN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene CysLT2 receptor (CYSLTR2) TT0PZR5 CLTR2_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
Leukotriene CysLT2 receptor (CYSLTR2) DTT CYSLTR2 1.40E-03 -0.24 -0.52
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: 6197).
2 Pharmacological characterization of the first potent and selective antagonist at the cysteinyl leukotriene 2 (CysLT(2)) receptor. Br J Pharmacol. 2010 May;160(2):399-409.