EcoDrugPlus


Synonyms	BTA-798 BTA798 Bta798 Vapendavir
Status
Molecule Category	Free-form
UNII	Q8LVL5Z68H
EPA CompTox	DTXSID40195984

Synonyms

BTA-798

BTA798

Bta798

Vapendavir

Status

Molecule Category

Free-form

UNII

Q8LVL5Z68H

EPA CompTox

DTXSID40195984


InChI Key	DKSVBVKHUICELN-UHFFFAOYSA-N
Smiles	CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12
InChI	InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3

InChI Key

DKSVBVKHUICELN-UHFFFAOYSA-N

Smiles

CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12

InChI

InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3

Property Name	Value
Molecular Formula	C21H26N4O3
Molecular Weight	382.46
AlogP	4.01
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	73.51
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H26N4O3

Molecular Weight

382.46

AlogP

4.01

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

73.51

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

28.0

Mechanism of Action	Action	Reference
VP1 capsid protein inhibitor	INHIBITOR	PubMed Other

Mechanism of Action

Action

Reference

VP1 capsid protein inhibitor

INHIBITOR

PubMed Other

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Human rhinovirus B14	31-180	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Human rhinovirus B14

31-180

Resources	Reference
ChEMBL	CHEMBL2062774
FDA SRS	Q8LVL5Z68H
PDB	BT8
PubChem	504457
SureChEMBL	SCHEMBL423752

Resources

Reference

ChEMBL

FDA SRS

PDB

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

VAPENDAVIR

Structure

Physicochemical Descriptors

Pharmacology

Cross References