General Information of Drug (ID: DM9BJ3G)

Drug Name
ENMD-1198
Synonyms
EM-5171; EM-883; EM-900; Hypoxia inducible factor 1 inhibitors, EntreMed; HIF-1 inhibitors, EntreMed; HIF-1 inhibitors (cancer), EntreMed; 2-ME2 analogs (oral, cancer), EntreMed; 2-methoxyestradiol analogs (oral, cancer), EntreMed
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 311.4
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H25NO2
IUPAC Name
(8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=CC(=C(C=C34)OC)C(=O)N
InChI
InChI=1S/C20H25NO2/c1-20-8-3-4-17(20)14-6-5-12-10-16(19(21)22)18(23-2)11-15(12)13(14)7-9-20/h3,8,10-11,13-14,17H,4-7,9H2,1-2H3,(H2,21,22)/t13-,14+,17-,20-/m0/s1
InChIKey
YQJWOUQGXATDAE-ACNBBOPNSA-N
Cross-matching ID
PubChem CID
11483754
CAS Number
864668-87-1
DrugBank ID
DB05959
TTD ID
D0Y5QD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hypoxia-inducible factor 1 alpha (HIF-1A) TTQHWNA HIF1A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ENMD-1198, a new analogue of 2-methoxyestradiol, displays both antiangiogenic and vascular-disrupting properties. Mol Cancer Ther. 2010 May;9(5):1408-18.