Idarubicin hydrochlorideProduct ingredient for Idarubicin

Name

Idarubicin hydrochloride

Drug Entry

Idarubicin

An orally administered anthracycline antineoplastic. The compound has shown activity against breast cancer, lymphomas and leukemias, together with the potential for reduced cardiac toxicity.

See full entry for Idarubicin

Accession Number

DBSALT000341

Structure

Similar Structures

Synonyms

Idarubicin HCl / Idarubicin HCl for injection

UNII

5VV3MDU5IE

CAS Number

57852-57-0

Weight

Average: 533.955
Monoisotopic: 533.145259206

Chemical Formula

C₂₆H₂₈ClNO₉

InChI Key

JVHPTYWUBOQMBP-RVFAQHLVSA-N

InChI

InChI=1S/C26H27NO9.ClH/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;1H/t10-,15-,16-,17-,21+,26-;/m0./s1

IUPAC Name

(7S,9S)-9-acetyl-7-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride

SMILES

Cl.[H][C@]1(N)C[C@]([H])(O[C@@]2([H])C[C@@](O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=CC=CC=C2C4=O)C(C)=O)O[C@@]([H])(C)[C@@]1([H])O

External Links

PubChem Compound: 636362
ChemSpider: 552161
ChEBI: 31686
ChEMBL: CHEMBL1200976
Wikipedia: Idarubicin

Predicted Properties

Property	Value	Source
Water Solubility	0.772 mg/mL	ALOGPS
logP	1.69	ALOGPS
logP	1.52	Chemaxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.04	Chemaxon
pKa (Strongest Basic)	10.04	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	176.61 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	126.43 m³·mol^-1	Chemaxon
Polarizability	50.83 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Idarubicin hydrochlorideProduct ingredient for Idarubicin

Structure for Idarubicin hydrochloride (DBSALT000341)