EcoDrugPlus


Synonyms	ASP5878 Asp 5878 Asp-5878 Asp5878
Status
Molecule Category	Free-form
UNII	C0Z095LL72

Synonyms

ASP5878

Asp 5878

Asp-5878

Asp5878

Status

Molecule Category

Free-form

UNII

C0Z095LL72


InChI Key	VDZZYOJYLLNBTD-UHFFFAOYSA-N
Smiles	COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F
InChI	InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24)

InChI Key

VDZZYOJYLLNBTD-UHFFFAOYSA-N

Smiles

COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F

InChI

InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24)

Property Name	Value
Molecular Formula	C18H19F2N5O4
Molecular Weight	407.38
AlogP	2.28
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	103.55
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C18H19F2N5O4

Molecular Weight

407.38

AlogP

2.28

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

103.55

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

29.0

Resources	Reference
ChEMBL	CHEMBL4594428
FDA SRS	C0Z095LL72
PubChem	71736582
SureChEMBL	SCHEMBL15244449

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...

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

Last update: Monday, 3 November 2025

ASP-5878

Structure

Physicochemical Descriptors

Cross References