EcoDrugPlus


Molecule Category	Free-form
UNII	72P470U27C
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	IAJOBQBIJHVGMQ-BYPYZUCNSA-N
Smiles	CP(=O)(O)CC[C@H](N)C(=O)O
InChI	InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

InChI Key

IAJOBQBIJHVGMQ-BYPYZUCNSA-N

Smiles

CP(=O)(O)CC[C@H](N)C(=O)O

InChI

InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

Property Name	Value
Molecular Formula	C5H12NO4P
Molecular Weight	181.13
AlogP	-4.02
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	110.43
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C5H12NO4P

Molecular Weight

181.13

AlogP

-4.02

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

110.43

Molecular species

ZWITTERION

Aromatic Rings

0.0

Heavy Atoms

11.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Oryza sativa	-	44000-172000	-	-	2-25.7

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Oryza sativa

44000-172000

2-25.7

Resources	Reference
ChEMBL	CHEMBL145114
FDA SRS	72P470U27C
PDB	PPQ
PubChem	91619
SureChEMBL	SCHEMBL21986
ZINC	ZINC00902211

Resources

Reference

ChEMBL

FDA SRS

PDB

PubChem

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

PHOSPHINOTHRICIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References