Details of the Drug

General Information of Drug (ID: DMET6IS)

Drug Name
(3S,4R)-3-Benzyl-7-isopropyl-chroman-4-ol
Synonyms CHEMBL311850
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 282.4
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H22O2
IUPAC Name
(3S,4R)-3-benzyl-7-propan-2-yl-3,4-dihydro-2H-chromen-4-ol
Canonical SMILES
CC(C)C1=CC2=C(C=C1)[C@@H]([C@H](CO2)CC3=CC=CC=C3)O
InChI
InChI=1S/C19H22O2/c1-13(2)15-8-9-17-18(11-15)21-12-16(19(17)20)10-14-6-4-3-5-7-14/h3-9,11,13,16,19-20H,10,12H2,1-2H3/t16-,19+/m0/s1
InChIKey
OJNGOFXPXHHONH-QFBILLFUSA-N
Cross-matching ID
PubChem CID
44314178
TTD ID
D06IGT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene B4 receptor 1 (LTB4R) TTN53ZF LT4R1_HUMAN Inhibitor [1]
Leukotriene B4 receptor 2 (LTB4R2) TTVJX54 LT4R2_HUMAN Inhibitor [1]
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 B4 receptor 1 (LTB4R) DTT LTB4R 3.40E-01 0.21 0.53
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 3-Substituted-4-hydroxy-7-chromanylacetic acid derivatives as antagonists of the leukotriene B4 (LTB4) receptor, Bioorg. Med. Chem. Lett. 7(17):2307-2312 (1997).