Details of the Drug

General Information of Drug (ID: DMDKH8N)

Drug Name
AURASPERONE A
Synonyms
Aurasperone A; Aurasperone; UNII-B9PTQ8Z021; B9PTQ8Z021; 15085-74-2; (7,10'-Bi-4H-naphtho(2,3-b)pyran)-4,4'-dione, 5,5'-dihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-; AC1MJ24O; CHEMBL450763; DTXSID30164629; CHEBI:133760; 5-HYDROXY-10-{5-HYDROXY-6,8-DIMETHOXY-2-METHYL-4-OXO-4H-BENZO[G]CHROMEN-7-YL}-6,8-DIMETHOXY-2-METHYL-4H-BENZO[G]CHROMEN-4-ONE; 5,5'-Dihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-7,10'-bi-4H-naphtho[2,3-b]pyran-4,4'-dione, 9CI
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): 2 Molecular Weight (mw) 570.5
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C32H26O10
IUPAC Name
5-hydroxy-7-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
Canonical SMILES
CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)OC
InChI
InChI=1S/C32H26O10/c1-13-7-18(33)26-22(41-13)10-15-9-20(38-4)28(31(40-6)23(15)29(26)35)25-17-11-16(37-3)12-21(39-5)24(17)30(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3
InChIKey
QAHRSPAZSGMZMT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3084216
ChEBI ID
CHEBI:133760
CAS Number
15085-74-2
TTD ID
D09PHV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
TERT messenger RNA (TERT mRNA) TTQY2EJ TERT_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 New dimeric naphthopyrones from Aspergillus niger. J Nat Prod. 2003 Jan;66(1):136-9.