EcoDrugPlus


Synonyms	Bersacapavir JNJ-56136379 JNJ-6379 Jnj-56136379
Status
Molecule Category	Free-form
UNII	2456KW2166

Synonyms

Bersacapavir

JNJ-56136379

JNJ-6379

Jnj-56136379

Status

Molecule Category

Free-form

UNII

2456KW2166


InChI Key	SBVBIDUKSBJYEF-VIFPVBQESA-N
Smiles	C[C@H](NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1)C(F)(F)F
InChI	InChI=1S/C16H14F4N4O3S/c1-9(16(18,19)20)23-28(26,27)12-6-14(24(2)8-12)15(25)22-11-3-4-13(17)10(5-11)7-21/h3-6,8-9,23H,1-2H3,(H,22,25)/t9-/m0/s1

InChI Key

SBVBIDUKSBJYEF-VIFPVBQESA-N

Smiles

C[C@H](NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1)C(F)(F)F

InChI

InChI=1S/C16H14F4N4O3S/c1-9(16(18,19)20)23-28(26,27)12-6-14(24(2)8-12)15(25)22-11-3-4-13(17)10(5-11)7-21/h3-6,8-9,23H,1-2H3,(H,22,25)/t9-/m0/s1

Property Name	Value
Molecular Formula	C16H14F4N4O3S
Molecular Weight	418.37
AlogP	2.52
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	103.99
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C16H14F4N4O3S

Molecular Weight

418.37

AlogP

2.52

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

103.99

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

28.0

Resources	Reference
ChEMBL	CHEMBL4744254
FDA SRS	2456KW2166

Resources

Reference

ChEMBL

CHEMBL4744254

FDA SRS

2456KW2166

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

BERSACAPAVIR

Structure

Physicochemical Descriptors

Cross References