EcoDrugPlus


Synonyms	EOS-100850 EOS100850 Eos100850 Inupadenant
Status
Molecule Category	Free-form
UNII	HQ700V0X06

Synonyms

EOS-100850

EOS100850

Eos100850

Inupadenant

Status

Molecule Category

Free-form

UNII

HQ700V0X06


InChI Key	QYCCLUSYHJXDEX-RWYGWLOXSA-N
Smiles	C[S@+]([O-])CCOc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F
InChI	InChI=1S/C25H26F2N8O4S2/c1-41(37)12-11-39-19-14-17(15(26)13-16(19)27)33-7-4-32(5-8-33)6-9-34-22-20(40-25(34)36)23-29-21(18-3-2-10-38-18)31-35(23)24(28)30-22/h2-3,10,13-14H,4-9,11-12H2,1H3,(H2,28,30)/t41-/m0/s1

InChI Key

QYCCLUSYHJXDEX-RWYGWLOXSA-N

Smiles

C[S@+]([O-])CCOc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F

InChI

InChI=1S/C25H26F2N8O4S2/c1-41(37)12-11-39-19-14-17(15(26)13-16(19)27)33-7-4-32(5-8-33)6-9-34-22-20(40-25(34)36)23-29-21(18-3-2-10-38-18)31-35(23)24(28)30-22/h2-3,10,13-14H,4-9,11-12H2,1H3,(H2,28,30)/t41-/m0/s1

Property Name	Value
Molecular Formula	C25H26F2N8O4S2
Molecular Weight	604.67
AlogP	2.2
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	137.02
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C25H26F2N8O4S2

Molecular Weight

604.67

AlogP

2.2

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

137.02

Molecular species

NEUTRAL

Aromatic Rings

5.0

Heavy Atoms

41.0

Resources	Reference
ChEMBL	CHEMBL4650331
FDA SRS	HQ700V0X06

Resources

Reference

ChEMBL

CHEMBL4650331

FDA SRS

HQ700V0X06

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

INUPADENANT

Structure

Physicochemical Descriptors

Cross References