Details of the Drug

General Information of Drug (ID: DM71CK8)

Drug Name

Beloranib

Synonyms

251111-30-5; CKD-732; UNII-FI471K8BU6; ZGN-433; FI471K8BU6; O-(4-(2-Dimethylaminoethoxy)-trans-cinnamoyl)fumagillol; Beloranib [INN]; ZGN 433; AC1OCFID; ZGN-440(Beloranib); US9682965, Compound A; GTPL8445; SCHEMBL14648763; DTXSID40179800; BDBM148430; ZINC3982162; AKOS027326543; DB12671; (3R,4S,5S,6R)-5-Methoxy-4-((2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)-1-oxaspiro(25)octan-6-yl (2E)-3-(4-(2-(dimethylamino)ethoxy)phenyl)prop-2-enoate; O-(4-Dimethylaminoethoxycinnamoyl)fumagillol; CKD-731; Fumagillin analogs, Chong Kun Dang; HRK-429; HRK-512

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 3	[1]
Obesity	5B81	Phase 1	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

499.6

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C29H41NO6
IUPAC Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
Canonical SMILES: CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C4=CC=C(C=C4)OCCN(C)C)OC)C
InChI: InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1
InChIKey: ZEZFKUBILQRZCK-MJSCXXSSSA-N

Cross-matching ID

PubChem CID: 6918502
CAS Number: 251111-30-5
DrugBank ID: DB12671
TTD ID: D0E4VQ

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Methionine aminopeptidase 2 (METAP2)	TTZL0OI	MAP2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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. (Ligand id: 8445).
2	2011 Pipeline of Zafgen.