EcoDrugPlus


Synonyms	Combretastatin a-1 Combretastatin a1 NSC-600032 OXI4500
Status
Molecule Category	Free-form
UNII	2222ATS339
EPA CompTox	DTXSID701028842


InChI Key	YUSYSJSHVJULID-WAYWQWQTSA-N
Smiles	COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(O)c1O
InChI	InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3/b6-5-

Property Name	Value
Molecular Formula	C18H20O6
Molecular Weight	332.35
AlogP	3.3
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	77.38
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Structural protein	-	-	-	-	99.6-99.6

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	2.6-900	-	-	99.6
Mus musculus	-	600	-	-	-
Rattus norvegicus	-	0.63	-	-	-

Resources	Reference
CAS NUMBER	109971-63-3
ChEMBL	CHEMBL36255
FDA SRS	2222ATS339
PubChem	5458993
SureChEMBL	SCHEMBL8736882
ZINC	ZINC000000024632

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 27^th July 2026

COMBRETASTATIN A-1

Structure

Physicochemical Descriptors

Pharmacology

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