EcoDrugPlus


Synonyms	Aldoxorubicin hydrochloride INNO-206 HYDROCHLORIDE Inno-206
Status
Molecule Category	Salt-form
UNII	S098K6HGD9
Parent Compound:	ALDOXORUBICIN

Synonyms

Aldoxorubicin hydrochloride

INNO-206 HYDROCHLORIDE

Inno-206

Status

Molecule Category

Salt-form

UNII

S098K6HGD9

Parent Compound:

ALDOXORUBICIN


InChI Key	NGKHWQPYPXRQTM-UKFSEGPMSA-N
Smiles	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChI	InChI=1S/C37H42N4O13.ClH/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49;/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43);1H/b39-23+;/t17-,20-,22-,27-,32+,37-;/m0./s1

InChI Key

NGKHWQPYPXRQTM-UKFSEGPMSA-N

Smiles

COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl

InChI

InChI=1S/C37H42N4O13.ClH/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49;/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43);1H/b39-23+;/t17-,20-,22-,27-,32+,37-;/m0./s1

Property Name	Value
Molecular Formula	C37H43ClN4O13
Molecular Weight	787.22
AlogP	0.39
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	12.0
Polar Surface Area	267.84
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C37H43ClN4O13

Molecular Weight

787.22

AlogP

0.39

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

12.0

Polar Surface Area

267.84

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

54.0

Resources	Reference
ChEMBL	CHEMBL2107827
FDA SRS	S098K6HGD9
PubChem	10056071
SureChEMBL	SCHEMBL16766912

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

ALDOXORUBICIN HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References