EcoDrugPlus


Synonyms	HBY 097 HBY-097 Hby 097 Talviraline
Status
Molecule Category	Free-form
UNII	XZ4KT6MO4X
EPA CompTox	DTXSID10168701

Synonyms

HBY 097

HBY-097

Hby 097

Talviraline

Status

Molecule Category

Free-form

UNII

XZ4KT6MO4X

EPA CompTox

DTXSID10168701


InChI Key	GWKIPRVERALPRD-ZDUSSCGKSA-N
Smiles	COc1ccc2c(c1)N(C(=O)OC(C)C)[C@@H](CSC)C(=S)N2
InChI	InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1

InChI Key

GWKIPRVERALPRD-ZDUSSCGKSA-N

Smiles

COc1ccc2c(c1)N(C(=O)OC(C)C)[C@@H](CSC)C(=S)N2

InChI

InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1

Property Name	Value
Molecular Formula	C15H20N2O3S2
Molecular Weight	340.47
AlogP	3.53
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	50.8
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H20N2O3S2

Molecular Weight

340.47

AlogP

3.53

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

50.8

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

22.0

Resources	Reference
ChEMBL	CHEMBL430488
DrugBank	DB07885
FDA SRS	XZ4KT6MO4X
PDB	HBY
PubChem	3000493
SureChEMBL	SCHEMBL1075704
ZINC	ZINC000003870431

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PDB

PubChem

SureChEMBL

ZINC

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

TALVIRALINE

Structure

Physicochemical Descriptors

Cross References