EcoDrugPlus


Synonyms	BAL-4815 Cresemba Isavuconazole
Status
Molecule Category	Free-form
ATC	J02AC05
UNII	60UTO373KE
EPA CompTox	DTXSID2058251


InChI Key	DDFOUSQFMYRUQK-RCDICMHDSA-N
Smiles	C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
InChI	InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1

Property Name	Value
Molecular Formula	C22H17F2N5OS
Molecular Weight	437.48
AlogP	4.24
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	87.62
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	31.0

Resources	Reference
ChEBI	85979
ChEMBL	CHEMBL409153
DrugBank	DB11633
FDA SRS	60UTO373KE
PDB	QKM
PubChem	6918485
SureChEMBL	SCHEMBL939038
ZINC	ZINC000001485935

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

ISAVUCONAZOLE

Structure

Physicochemical Descriptors

Related Entries

Cross References