Details of the Drug

General Information of Drug (ID: DMSBQL0)

Drug Name
FOLITENOL
Synonyms folitenol; CHEMBL551155; BDBM50311579
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): 1 Molecular Weight (mw) 390.5
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H26O4
IUPAC Name
(2R,11R)-17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol
Canonical SMILES
CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=CC5=C4C=CC(O5)(C)C)C
InChI
InChI=1S/C25H26O4/c1-14(2)5-6-15-11-18-22(12-20(15)26)27-13-19-16-7-8-21-17(23(16)28-24(18)19)9-10-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3/t19-,24-/m0/s1
InChIKey
XERSCIKBWOLVNC-CYFREDJKSA-N
Cross-matching ID
PubChem CID
15840592
TTD ID
D0Q5PQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PTPN1 messenger RNA (PTPN1 mRNA) TTELIN2 PTN1_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
PTPN1 messenger RNA (PTPN1 mRNA) DTT PTPN1 9.44E-01 7.21E-03 0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cytotoxic and PTP1B inhibitory activities from Erythrina abyssinica. Bioorg Med Chem Lett. 2009 Dec 1;19(23):6745-9.