EcoDrugPlus


Synonyms	Alvespimycin NSC-707545
Status
Molecule Category	Free-form
UNII	001L2FE0M3
EPA CompTox	DTXSID00963646

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Human Metabolites

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SubStructure

Threshold (%) >= 70


InChI Key	KUFRQPKVAWMTJO-LMZWQJSESA-N
Smiles	CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChI	InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C32H48N4O8
Molecular Weight	616.76
AlogP	1.91
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	169.52
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	44.0

Mechanism of Action	Action	Reference
Heat shock protein HSP90 inhibitor	INHIBITOR	PubMed
Reactive oxygen species	None	PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Other cytosolic protein	4-62	4.5-930	87-500	680	88.31
Other membrane protein	65	-	-	-	-
Transcription factor	-	3.6-61	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Canis lupus familiaris	65	-	-	-	-
Hepatitis C virus	1.2-3.1	-	-	-	-
Homo sapiens	4-62	2.1-930	87-500	680	75-88.31
Mus musculus	-	-	-	-	84

Target Conservation


Protein: Heat shock protein HSP90 Description: Heat shock protein HSP 90-alpha Organism : Homo sapiens P07900 ENSG00000080824














Protein: Heat shock protein HSP90 Description: Heat shock protein HSP 90-beta Organism : Homo sapiens P08238 ENSG00000096384

Cross References

Resources	Reference
CAS NUMBER	467214-20-6
ChEBI	65324
ChEMBL	CHEMBL383824
DrugBank	DB12442
FDA SRS	001L2FE0M3
Guide to Pharmacology	9828
PDB	KOS
PubChem	5288674
SureChEMBL	SCHEMBL5449716
ZINC	ZINC000100030312

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, 23^rd March 2026

ALVESPIMYCIN

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References