EcoDrugPlus


Synonyms	P-p68 inhibitor rx-5902 RX-5902 Rx-5902 Supinoxin
Status
Molecule Category	Free-form
UNII	ZU8OM8V5WF

Synonyms

P-p68 inhibitor rx-5902

RX-5902

Rx-5902

Supinoxin

Status

Molecule Category

Free-form

UNII

ZU8OM8V5WF


InChI Key	KAKPGJJRYRYSTP-UHFFFAOYSA-N
Smiles	COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1
InChI	InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29)

InChI Key

KAKPGJJRYRYSTP-UHFFFAOYSA-N

Smiles

COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1

InChI

InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29)

Property Name	Value
Molecular Formula	C22H24FN5O4
Molecular Weight	441.46
AlogP	3.15
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	89.05
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C22H24FN5O4

Molecular Weight

441.46

AlogP

3.15

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

89.05

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

32.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	11-21	-	-	8-60.8

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

11-21

8-60.8

Resources	Reference
CAS NUMBER	888478-45-3
ChEMBL	CHEMBL1278118
FDA SRS	ZU8OM8V5WF
SureChEMBL	SCHEMBL1137972
ZINC	ZINC000043130417

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 27^th July 2026

SUPINOXIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References