EcoDrugPlus


Synonyms	Cevipabulin
Status
Molecule Category	Free-form
UNII	P14M0DWS2J
EPA CompTox	DTXSID00233997

Synonyms

Cevipabulin

Status

Molecule Category

Free-form

UNII

P14M0DWS2J

EPA CompTox

DTXSID00233997


InChI Key	ZUZPCOQWSYNWLU-VIFPVBQESA-N
Smiles	CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1
InChI	InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1

InChI Key

ZUZPCOQWSYNWLU-VIFPVBQESA-N

Smiles

CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1

InChI

InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1

Property Name	Value
Molecular Formula	C18H18ClF5N6O
Molecular Weight	464.83
AlogP	4.07
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	76.37
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C18H18ClF5N6O

Molecular Weight

464.83

AlogP

4.07

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

76.37

Molecular species

BASE

Aromatic Rings

3.0

Heavy Atoms

31.0

Resources	Reference
ChEMBL	CHEMBL1182714
DrugBank	DB12533
FDA SRS	P14M0DWS2J
PDB	G2X
PubChem	11488110
SureChEMBL	SCHEMBL4042827
ZINC	ZINC000013981125

Resources

Reference

ChEMBL

DrugBank

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

CEVIPABULIN

Structure

Physicochemical Descriptors

Cross References