EcoDrugPlus


Synonyms	An-380 Besifovir dipivoxil LB 80380 LB-80380 Lb80380 Pmcdg dipivoxil
Status
Molecule Category	Free-form
UNII	S9I9P4J8IU
EPA CompTox	DTXSID90196062

Synonyms

An-380

Besifovir dipivoxil

LB 80380

LB-80380

Lb80380

Pmcdg dipivoxil

Status

Molecule Category

Free-form

UNII

S9I9P4J8IU

EPA CompTox

DTXSID90196062


InChI Key	JLKJXDOWBVVABZ-UHFFFAOYSA-N
Smiles	CC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)OCOC(=O)C(C)(C)C
InChI	InChI=1S/C22H34N5O8P/c1-20(2,3)17(28)31-12-34-36(30,35-13-32-18(29)21(4,5)6)14-33-22(7-8-22)10-27-11-25-15-9-24-19(23)26-16(15)27/h9,11H,7-8,10,12-14H2,1-6H3,(H2,23,24,26)

InChI Key

JLKJXDOWBVVABZ-UHFFFAOYSA-N

Smiles

CC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)OCOC(=O)C(C)(C)C

InChI

InChI=1S/C22H34N5O8P/c1-20(2,3)17(28)31-12-34-36(30,35-13-32-18(29)21(4,5)6)14-33-22(7-8-22)10-27-11-25-15-9-24-19(23)26-16(15)27/h9,11H,7-8,10,12-14H2,1-6H3,(H2,23,24,26)

Property Name	Value
Molecular Formula	C22H34N5O8P
Molecular Weight	527.52
AlogP	3.24
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	166.98
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C22H34N5O8P

Molecular Weight

527.52

AlogP

3.24

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

166.98

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

36.0

Mechanism of Action	Action	Reference
DNA disrupting agent	DISRUPTING AGENT	PubMed

Mechanism of Action

Action

Reference

DNA disrupting agent

DISRUPTING AGENT

PubMed

Resources	Reference
ChEMBL	CHEMBL1652128
DrugBank	DB05020
FDA SRS	S9I9P4J8IU
SureChEMBL	SCHEMBL4270816
ZINC	ZINC000003989271

Resources

Reference

ChEMBL

DrugBank

FDA SRS

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

LB80380

Structure

Physicochemical Descriptors

Pharmacology

Cross References