EcoDrugPlus


Synonyms	MB 07803 Mb-07803 Mb07803
Status
Molecule Category	Free-form
UNII	GG81XF45C2
EPA CompTox	DTXSID90236932

Synonyms

MB 07803

Mb-07803

Mb07803

Status

Molecule Category

Free-form

UNII

GG81XF45C2

EPA CompTox

DTXSID90236932


InChI Key	CTKZZUXRWBCFEI-UHFFFAOYSA-N
Smiles	CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2C(=O)C(C)(C)C)o1
InChI	InChI=1S/C24H37N4O7PS/c1-10-33-19(30)23(6,7)27-36(32,28-24(8,9)20(31)34-11-2)15-13-12-14(35-15)16-17(37-21(25)26-16)18(29)22(3,4)5/h12-13H,10-11H2,1-9H3,(H2,25,26)(H2,27,28,32)

InChI Key

CTKZZUXRWBCFEI-UHFFFAOYSA-N

Smiles

CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2C(=O)C(C)(C)C)o1

InChI

InChI=1S/C24H37N4O7PS/c1-10-33-19(30)23(6,7)27-36(32,28-24(8,9)20(31)34-11-2)15-13-12-14(35-15)16-17(37-21(25)26-16)18(29)22(3,4)5/h12-13H,10-11H2,1-9H3,(H2,25,26)(H2,27,28,32)

Property Name	Value
Molecular Formula	C24H37N4O7PS
Molecular Weight	556.62
AlogP	3.9
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	162.85
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C24H37N4O7PS

Molecular Weight

556.62

AlogP

3.9

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

162.85

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

37.0

Resources	Reference
ChEMBL	CHEMBL4297400
DrugBank	DB05053
FDA SRS	GG81XF45C2
PubChem	24770445
SureChEMBL	SCHEMBL14255484

Resources

Reference

ChEMBL

DrugBank

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...

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

Last update: Monday, 3 November 2025

MB-07803

Structure

Physicochemical Descriptors

Cross References