General Information of the Compound
Compound ID
CP0094306
Compound Name
(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethanoyl-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
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Synonyms
(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside
(1s,3s)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-A-l-lyxo-hexopyranoside
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
(7S-cis)-9-Acetyl-7-[(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,9,11-trihydroxy-5,12-naphthacenedione
4-DMD
4-Demethoxydaunomycin
4-Demethoxydaunorubicin
4-Desmethoxydaunorubicin
DM5
DMDR
I 1656
IMI 30
IMI-30
Idamycin
Idamycin (TN)
Idarubicin
Idarubicin (INN)
Idarubicin Hcl
Idarubicin Hcl Pfs
Idarubicin [INN:BAN]
Idarubicin hydrochloride
Idarubicina
Idarubicina [INN-Spanish]
Idarubicine
Idarubicine [INN-French]
Idarubicinum
Idarubicinum [INN-Latin]
Zavedos
Zavedos (TN)
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Structure
Formula
C26H27NO9
Molecular Weight
497.5
Canonical SMILES
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O
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InChI
InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1
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InChIKey
XDXDZDZNSLXDNA-TZNDIEGXSA-N
CAS
58957-92-9
Physicochemical Property
logP
1.0203
Rotatable Bonds
3
Heavy Atom Count
36
Polar Areas
176.61
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
10
Complexity
36

"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: 42890
SID: 14908709
ChEMBL ID
CHEMBL1117
DrugBank ID
DB01177
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: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast] Mus musculus (Mouse)  1
1
Potency = 10399.2 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Idarubicin )
Drug Name Idarubicin
Company Ben Venue Laboratories
Indication
Acute myeloid leukaemia
Approved