EcoDrugPlus


Synonyms	GS-9219 Rabacfosadine VDC-1101
Status
Molecule Category	Free-form
UNII	M39BO43J9W
EPA CompTox	DTXSID10235245

Synonyms

GS-9219

Rabacfosadine

VDC-1101

Status

Molecule Category

Free-form

UNII

M39BO43J9W

EPA CompTox

DTXSID10235245


InChI Key	ANSPEDQTHURSFQ-KBPBESRZSA-N
Smiles	CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)N[C@@H](C)C(=O)OCC
InChI	InChI=1S/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26)/t13-,14-/m0/s1

InChI Key

ANSPEDQTHURSFQ-KBPBESRZSA-N

Smiles

CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)N[C@@H](C)C(=O)OCC

InChI

InChI=1S/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26)/t13-,14-/m0/s1

Property Name	Value
Molecular Formula	C21H35N8O6P
Molecular Weight	526.54
AlogP	1.23
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	15.0
Polar Surface Area	184.61
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C21H35N8O6P

Molecular Weight

526.54

AlogP

1.23

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

15.0

Polar Surface Area

184.61

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

36.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	480-780	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

480-780

Resources	Reference
CAS NUMBER	859209-74-8
ChEMBL	CHEMBL1823518
DrugBank	DB12762
FDA SRS	M39BO43J9W
SureChEMBL	SCHEMBL2734825
ZINC	ZINC000034893919

Resources

Reference

CAS NUMBER

ChEMBL

DrugBank

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

RABACFOSADINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References