EcoDrugPlus


Synonyms	COH29 Coh-29 Rnr inhibitor coh29
Status
Molecule Category	Free-form
UNII	07802BU06S

Synonyms

COH29

Coh-29

Rnr inhibitor coh29

Status

Molecule Category

Free-form

UNII

07802BU06S


InChI Key	LGGDLPSXAGQFSG-UHFFFAOYSA-N
Smiles	O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1
InChI	InChI=1S/C22H16N2O5S/c25-15-8-6-13(10-17(15)27)19-20(12-4-2-1-3-5-12)30-22(23-19)24-21(29)14-7-9-16(26)18(28)11-14/h1-11,25-28H,(H,23,24,29)

InChI Key

LGGDLPSXAGQFSG-UHFFFAOYSA-N

Smiles

O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1

InChI

InChI=1S/C22H16N2O5S/c25-15-8-6-13(10-17(15)27)19-20(12-4-2-1-3-5-12)30-22(23-19)24-21(29)14-7-9-16(26)18(28)11-14/h1-11,25-28H,(H,23,24,29)

Property Name	Value
Molecular Formula	C22H16N2O5S
Molecular Weight	420.45
AlogP	4.55
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	122.91
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H16N2O5S

Molecular Weight

420.45

AlogP

4.55

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

122.91

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

30.0

Resources	Reference
ChEMBL	CHEMBL4297421
FDA SRS	07802BU06S
PubChem	44253415
SureChEMBL	SCHEMBL10036527

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...

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Last update: Monday, 3 November 2025

COH-29

Structure

Physicochemical Descriptors

Cross References