Details of the Drug

General Information of Drug (ID: DMCQ8AL)

Drug Name
USIMINE A
Synonyms Usimine A; CHEMBL514108
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) 487.5
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C24H25NO10
IUPAC Name
(2S)-2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-methoxy-5-oxopentanoic acid
Canonical SMILES
CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=O)C(=C(C)N[C@@H](CCC(=O)OC)C(=O)O)C3=O)O2)C)C(=O)C)O
InChI
InChI=1S/C24H25NO10/c1-9-19(29)17(11(3)26)21-18(20(9)30)24(4)14(35-21)8-13(27)16(22(24)31)10(2)25-12(23(32)33)6-7-15(28)34-5/h8,12,25,29-30H,6-7H2,1-5H3,(H,32,33)/t12-,24-/m0/s1
InChIKey
KSWPDJNHLSRGKZ-MCFWBGNESA-N
Cross-matching ID
PubChem CID
101865652
TTD ID
D07VEP

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 Usimines A-C, bioactive usnic acid derivatives from the Antarctic lichen Stereocaulon alpinum. J Nat Prod. 2008 Apr;71(4):710-2.