EcoDrugPlus


Synonyms	Defactinib hydrochloride VS-6063 VS-6063 HYDROCHLORIDE
Status
Molecule Category	Salt-form
UNII	L2S469LM49
Parent Compound:	DEFACTINIB

Synonyms

Defactinib hydrochloride

VS-6063

VS-6063 HYDROCHLORIDE

Status

Molecule Category

Salt-form

UNII

L2S469LM49

Parent Compound:

DEFACTINIB


InChI Key	RCHQNUQAHJNRBY-UHFFFAOYSA-N
Smiles	CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.Cl
InChI	InChI=1S/C20H21F3N8O3S.ClH/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);1H

InChI Key

RCHQNUQAHJNRBY-UHFFFAOYSA-N

Smiles

CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.Cl

InChI

InChI=1S/C20H21F3N8O3S.ClH/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);1H

Property Name	Value
Molecular Formula	C20H22ClF3N8O3S
Molecular Weight	546.96
AlogP	2.4
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	142.1
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C20H22ClF3N8O3S

Molecular Weight

546.96

AlogP

2.4

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

142.1

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

35.0

Resources	Reference
ChEMBL	CHEMBL3137305
FDA SRS	L2S469LM49
PubChem	25117347
SureChEMBL	SCHEMBL1626017

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

DEFACTINIB HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References