UCSF

ZINC03920266

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 19th, 2005 36 No

Popular Name: Idarubicin Idarubicin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 57852-57-0 , 58957-92-9 , [57852-57-0]

Other Names:

(1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 3-amino-2,3

(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

rubicin

4-Demethoxydaunomycin

4-Demethoxydaunomycin; 4-Demethoxydaunorubicin; 4-Desmethoxydaunorubicin; 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-6,9,11-trihydroxy-, (7S-cis)-; 5,12-Naphthacenedione, 9-acetyl-7-((3-a

4-Demethoxydaunorubicin

4-Demethoxydaunorubicin hydrochloride

4-Desmethoxydaunorubicin

4-DMD

5,12-Naphthacenedione, 7,8,9,10-tetrahydro-9-acetyl-7-((3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy)-6,9,11-trihydroxy-, (7S-cis)-

5,12-Naphthacenedione, 7,8,9,10-tetrahydro-9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-6,9,11-trihydroxy-, (7S-cis)-

5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)-

57852-57-0

57852-57-0 (HYDROCHLORIDE)

57852-57-0; D01747; Idamycin (TN); Idarubicin hydrochloride (JP16/USP)

58957-92-9

58957-92-9; D08062; Idarubicin (INN); Zavedos (TN)

AC1L28SA

AC1Q6JJ4

BRD-K69650333-001-01-1

C26H27NO9

CCRIS 5083

CHEBI:35758; CHEBI:42066

CHEBI:42068

CHEMBL1117

CID42890

CPD000466355; IDARUBICIN HCl

CPD000466355; IDARUBICIN HCl; SAM001246676

CPD000466355; SAM001246676; idarubicin hydrochloride

D08062

DAP000050

Daunomycin, 4-demethoxy-

DB01177

DM5

DMDR

EU-0100600

HMS2089D05

I 1656

I06-1097

I1656_SIGMA

Idamycin

Idamycin PFS

Idarubicin (BAN

Idarubicin (INN)

Idarubicin Aglycone

Idarubicin Hcl

Idarubicin HCl PFS

Idarubicin hydrochlorid

Idarubicin Hydrochloride

Idarubicin [INN:BAN]

Idarubicin, Idarubicin Hydrochloride

Idarubicina

Idarubicina [INN-Spanish]

Idarubicina [INN-Spanish];Idarubicine [INN-French];Idarubicinum [INN-Latin]

Idarubicine

Idarubicine [INN-French]

Idarubicinum

Idarubicinum [INN-Latin]

IMI 30

IMI-30

INN

INN); Idarubicin HCl (FDA

INN); Idarubicin Hydrochloride (FDA

KBioSS_002388

LS-94015

MLS000759470

NCGC00093976-01

NCGC00093976-02

NCGC00093976-03

NCGC00093976-04

NSC-256439

NSC256439

SMR000466355

UNII-ZRP63D75JW

USAN

USAN)

USP

USP)

Zavedos

Zavedos (TN)

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.89 -8.8 -51.03 7 10 1 178 498.508 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.72e-01 g/l DrugBank-approved
Patent Database Links EP1498127; EP1531181; EP1537858; EP1538164; EP1579873; EP1580188; EP1625855; EP1655039; EP1683523; EP1693052; EP1717247; EP1738759; EP1746099; EP1754712; EP1813609; EP1849480; EP1889847; EP1900375; EP1900742; EP1932527; EP1938798; EP1938816; EP1946775; EP ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP000350i; 1 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP000350i; SALT: 1 hydrogen chloride NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 6680 0.20 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 1000 0.23 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 2 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 12 0.31 Functional ≤ 10μM
Z50380 Z50380 Mycobacterium Smegmatis 3610 0.21 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1 0.35 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )