Details of the Drug

General Information of Drug (ID: DM4V63W)

Drug Name
2,7-Bis[3-(butylamino)propionamido]anthraquinone
Synonyms 2,7-Bis[3-(butylamino)propionamido]anthraquinone; SCHEMBL4289808; CHEMBL479984
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) 492.6
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C28H36N4O4
IUPAC Name
3-(butylamino)-N-[7-[3-(butylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
Canonical SMILES
CCCCNCCC(=O)NC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=C(C=C3)NC(=O)CCNCCCC
InChI
InChI=1S/C28H36N4O4/c1-3-5-13-29-15-11-25(33)31-19-7-9-21-23(17-19)28(36)24-18-20(8-10-22(24)27(21)35)32-26(34)12-16-30-14-6-4-2/h7-10,17-18,29-30H,3-6,11-16H2,1-2H3,(H,31,33)(H,32,34)
InChIKey
WKRXVGOZDDYFGG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44568189
TTD ID
D06GHM

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 Synthesis, human telomerase inhibition and anti-proliferative studies of a series of 2,7-bis-substituted amido-anthraquinone derivatives. Bioorg Med Chem. 2008 Jul 15;16(14):6976-86.