EcoDrugPlus


Synonyms	Isaphen NSC-59814 Oxyphenisatin Oxyphenisatine
Status
Molecule Category	Free-form
ATC	A06AB01
UNII	3BT0VQG2GQ
EPA CompTox	DTXSID5044528

Synonyms

Isaphen

NSC-59814

Oxyphenisatin

Oxyphenisatine

Status

Molecule Category

Free-form

ATC

A06AB01

UNII

3BT0VQG2GQ

EPA CompTox

DTXSID5044528


InChI Key	SJDACOMXKWHBOW-UHFFFAOYSA-N
Smiles	O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChI	InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)

InChI Key

SJDACOMXKWHBOW-UHFFFAOYSA-N

Smiles

O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1

InChI

InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)

Property Name	Value
Molecular Formula	C20H15NO3
Molecular Weight	317.34
AlogP	3.38
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	69.56
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H15NO3

Molecular Weight

317.34

AlogP

3.38

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

69.56

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

24.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	112	-	-	73

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

112

Resources	Reference
ChEBI	135358
ChEMBL	CHEMBL245807
DrugBank	DB04823
DrugCentral	2038
FDA SRS	3BT0VQG2GQ
SureChEMBL	SCHEMBL239513
ZINC	ZINC000004217234

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

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

OXYPHENISATINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References