EcoDrugPlus


Synonyms	Biricodar
Status
Molecule Category	Free-form
UNII	3KG76X4KJK
EPA CompTox	DTXSID50893944

Synonyms

Biricodar

Status

Molecule Category

Free-form

UNII

3KG76X4KJK

EPA CompTox

DTXSID50893944


InChI Key	CGVWPQOFHSAKRR-NDEPHWFRSA-N
Smiles	COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC
InChI	InChI=1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3/t28-/m0/s1

InChI Key

CGVWPQOFHSAKRR-NDEPHWFRSA-N

Smiles

COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC

InChI

InChI=1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3/t28-/m0/s1

Property Name	Value
Molecular Formula	C34H41N3O7
Molecular Weight	603.72
AlogP	5.02
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	15.0
Polar Surface Area	117.15
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C34H41N3O7

Molecular Weight

603.72

AlogP

5.02

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

15.0

Polar Surface Area

117.15

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

44.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Isomerase	-	17	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Isomerase

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	17	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Resources	Reference
ChEBI	135847
ChEMBL	CHEMBL350775
DrugBank	DB04851
FDA SRS	3KG76X4KJK
PharmGKB	PA164924560
PubChem	3037617
SureChEMBL	SCHEMBL154547

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

PharmGKB

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

BIRICODAR

Structure

Physicochemical Descriptors

Pharmacology

Cross References