Details of the Drug

General Information of Drug (ID: DMBQRA8)

Drug Name
NVX-207
Synonyms Sterol analog (anticancer), Novelix
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 601.9
Logarithm of the Partition Coefficient (xlogp) 6.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C36H59NO6
IUPAC Name
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Canonical SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)OCC(CO)(CO)N
InChI
InChI=1S/C36H59NO6/c1-22(2)24-11-16-36(30(41)42-21-35(37,19-38)20-39)18-17-33(7)25(29(24)36)9-10-27-32(6)14-13-28(43-23(3)40)31(4,5)26(32)12-15-34(27,33)8/h24-29,38-39H,1,9-21,37H2,2-8H3/t24-,25+,26-,27+,28-,29+,32-,33+,34+,36-/m0/s1
InChIKey
KQZVSTAVTJCKDG-DRSBITMPSA-N
Cross-matching ID
PubChem CID
9960374
TTD ID
D0U1DU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Caspase-9 (CASP9) TTB6T7O CASP9_HUMAN Modulator [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [2]
Caspase-8 (CASP8) OTA8TVI8 CASP8_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1625).
2 In vitro anticancer activity of Betulinic acid and derivatives thereof on equine melanoma cell lines from grey horses and in vivo safety assessment of the compound NVX-207 in two horses. Chem Biol Interact. 2016 Feb 25;246:20-9. doi: 10.1016/j.cbi.2016.01.002. Epub 2016 Jan 7.