EcoDrugPlus


Synonyms	AC7700 AVE-8062 AVE8062 Ave8062 Ombrabulin
Status
Molecule Category	Free-form
UNII	82JB1524Q6

Synonyms

AC7700

AVE-8062

AVE8062

Ave8062

Ombrabulin

Status

Molecule Category

Free-form

UNII

82JB1524Q6


InChI Key	IXWNTLSTOZFSCM-YVACAVLKSA-N
Smiles	COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO
InChI	InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1

InChI Key

IXWNTLSTOZFSCM-YVACAVLKSA-N

Smiles

COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO

InChI

InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1

Property Name	Value
Molecular Formula	C21H26N2O6
Molecular Weight	402.45
AlogP	2.15
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	112.27
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H26N2O6

Molecular Weight

402.45

AlogP

2.15

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

112.27

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

29.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	0.72-3.1	-	-	-
Mus musculus	-	27.2	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

0.72-3.1

Mus musculus

27.2

Resources	Reference
ChEMBL	CHEMBL572284
DrugBank	DB12882
FDA SRS	82JB1524Q6
PubChem	6918405
SureChEMBL	SCHEMBL235101
ZINC	ZINC000001892617

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

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

OMBRABULIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References