SHR3680

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Search structure


Synonyms	Shr3680
Status
Molecule Category	Free-form

Structure


InChI Key	KRBMOYIWQCZVHA-INIZCTEOSA-N
Smiles	CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OC[C@@H](O)CO)cc1
InChI	InChI=1S/C22H20F3N3O4S/c1-21(2)19(31)27(15-4-3-13(10-26)18(9-15)22(23,24)25)20(33)28(21)14-5-7-17(8-6-14)32-12-16(30)11-29/h3-9,16,29-30H,11-12H2,1-2H3/t16-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H20F3N3O4S
Molecular Weight	479.48
AlogP	3.23
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	97.03
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	33.0

Pharmacology

Mechanism of Action	Action	Reference
Androgen Receptor antagonist	ANTAGONIST	Other

Target Conservation


Protein: Androgen Receptor Description: Androgen receptor Organism : Homo sapiens P10275 ENSG00000169083

Cross References

Resources	Reference
ChEMBL	CHEMBL4650276

CONTENTS

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...

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Last update: Monday, 3 November 2025