EcoDrugPlus


Synonyms	Opelconazole Opelconazole(inn) PC-945 PC945 Pc945
Status
Molecule Category	Free-form
UNII	45LU8Q6ASU

Synonyms

Opelconazole

Opelconazole(inn)

PC-945

PC945

Pc945

Status

Molecule Category

Free-form

UNII

45LU8Q6ASU


InChI Key	OSAMZQJKSCAOHA-CWRQMEKBSA-N
Smiles	Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1
InChI	InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1

InChI Key

OSAMZQJKSCAOHA-CWRQMEKBSA-N

Smiles

Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1

InChI

InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1

Property Name	Value
Molecular Formula	C38H37F3N6O3
Molecular Weight	682.75
AlogP	6.59
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	84.75
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C38H37F3N6O3

Molecular Weight

682.75

AlogP

6.59

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

84.75

Molecular species

NEUTRAL

Aromatic Rings

5.0

Heavy Atoms

50.0

Resources	Reference
ChEMBL	CHEMBL4650362
FDA SRS	45LU8Q6ASU

Resources

Reference

ChEMBL

CHEMBL4650362

FDA SRS

45LU8Q6ASU

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

OPELCONAZOLE

Structure

Physicochemical Descriptors

Cross References