EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	FTYCTPRDKYLVFU-IXPLTUDTSA-N
Smiles	CC(c1ncncc1F)C(Cn1cncn1)(OS(=O)(=O)C[C@@]12CCC(CC1=O)C2(C)C)c1ccc(F)cc1F
InChI	InChI=1S/C26H28F3N5O4S/c1-16(23-21(29)10-30-13-32-23)26(11-34-15-31-14-33-34,19-5-4-18(27)9-20(19)28)38-39(36,37)12-25-7-6-17(8-22(25)35)24(25,2)3/h4-5,9-10,13-17H,6-8,11-12H2,1-3H3/t16?,17?,25-,26?/m0/s1

InChI Key

FTYCTPRDKYLVFU-IXPLTUDTSA-N

Smiles

CC(c1ncncc1F)C(Cn1cncn1)(OS(=O)(=O)C[C@@]12CCC(CC1=O)C2(C)C)c1ccc(F)cc1F

InChI

InChI=1S/C26H28F3N5O4S/c1-16(23-21(29)10-30-13-32-23)26(11-34-15-31-14-33-34,19-5-4-18(27)9-20(19)28)38-39(36,37)12-25-7-6-17(8-22(25)35)24(25,2)3/h4-5,9-10,13-17H,6-8,11-12H2,1-3H3/t16?,17?,25-,26?/m0/s1

Property Name	Value
Molecular Formula	C26H28F3N5O4S1
Molecular Weight	563.18
AlogP	3.93
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	9.0
Polar Surface Area	116.93
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C26H28F3N5O4S1

Molecular Weight

563.18

AlogP

3.93

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

9.0

Polar Surface Area

116.93

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	188416-34-4
NORMAN SUSDAT
ChemSpider	57576500.0

Resources

Reference

CAS NUMBER

188416-34-4

NORMAN SUSDAT

ChemSpider

57576500.0

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...

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Last update: Monday, 3 November 2025

(2RS,3SR)-2-(2,4-DIFLUOROPHENYL)-3-(5-FLUORO-4-PYRIMIDINYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-2-BUTANOL (1R)-10-CAMPHORSULPHONATE

Structure

Physicochemical Descriptors

Cross References