EcoDrugPlus


Synonyms	13-deoxydoxorubicin GPX-100 Gpx-100
Status
Molecule Category	Free-form
UNII	1S9VO1DQG5

Synonyms

13-deoxydoxorubicin

GPX-100

Gpx-100

Status

Molecule Category

Free-form

UNII

1S9VO1DQG5


InChI Key	RGVRUQHYQSORBY-JIGXQNLBSA-N
Smiles	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(CCO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChI	InChI=1S/C27H31NO10/c1-11-22(30)14(28)8-17(37-11)38-16-10-27(35,6-7-29)9-13-19(16)26(34)21-20(24(13)32)23(31)12-4-3-5-15(36-2)18(12)25(21)33/h3-5,11,14,16-17,22,29-30,32,34-35H,6-10,28H2,1-2H3/t11-,14-,16-,17-,22+,27-/m0/s1

InChI Key

RGVRUQHYQSORBY-JIGXQNLBSA-N

Smiles

COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(CCO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

InChI

InChI=1S/C27H31NO10/c1-11-22(30)14(28)8-17(37-11)38-16-10-27(35,6-7-29)9-13-19(16)26(34)21-20(24(13)32)23(31)12-4-3-5-15(36-2)18(12)25(21)33/h3-5,11,14,16-17,22,29-30,32,34-35H,6-10,28H2,1-2H3/t11-,14-,16-,17-,22+,27-/m0/s1

Property Name	Value
Molecular Formula	C27H31NO10
Molecular Weight	529.54
AlogP	0.82
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	189.0
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C27H31NO10

Molecular Weight

529.54

AlogP

0.82

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

189.0

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

38.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mus musculus	-	-	-	-	1.1-1.8

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Mus musculus

1.1-1.8

Resources	Reference
ChEMBL	CHEMBL3249110
DrugBank	DB05706
FDA SRS	1S9VO1DQG5
SureChEMBL	SCHEMBL18659500
ZINC	ZINC000003921098

Resources

Reference

ChEMBL

DrugBank

FDA SRS

SureChEMBL

ZINC

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

13-DEOXYDOXORUBICIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References