General Information of the Compound
Compound ID
CP0075152
Compound Name
DEFEROXAMINE
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Synonyms
70-51-9
DESFERRIOXAMINE
DF B
DFOA
DFOM
Deferoxamide B
Deferoxamin
Deferoxamina
Deferoxamina
Deferoxamine
Deferoxamine B
Deferoxamine [USAN:INN]
Deferoxaminum
Deferoxaminum [INN-Latin]
Deferrioxamine
Deferrioxamine B
Desferal
Desferan
Desferex
Desferin
Desferral
Desferriferrioxamin B
Desferrin
Desferrioxamine B
Ferrioxamine B, N-benzoyl-
N-Benzoylferrioxamine B
NSC-527604
UNII-J06Y7MXW4D
deferoxamine
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Structure
Formula
C25H48N6O8
Molecular Weight
560.693
Canonical SMILES
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
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InChI
InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)
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InChIKey
UBQYURCVBFRUQT-UHFFFAOYSA-N
CAS
70-51-9
7278-84-4
Physicochemical Property
logP
0.9221
Rotatable Bonds
23
Heavy Atom Count
39
Polar Areas
205.84
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
9
Complexity
39

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 2973
SID: 12014086
ChEMBL ID
CHEMBL556
DrugBank ID
DB00746
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02791, Hypoxia-inducible factor 1-alpha
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 17800 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 9200 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Deferoxamine )
Drug Name Deferoxamine
Indication
Acute iron or aluminum toxicity
Approved
Coronavirus Disease 2019 (COVID-19)
Phase 1/2