EcoDrugPlus


Synonyms	AS-1413 Amonafide NSC-308847 Nafidimide
Status
Molecule Category	Free-form
UNII	1Q8D39N37L
EPA CompTox	DTXSID30219562

Synonyms

AS-1413

Amonafide

NSC-308847

Nafidimide

Status

Molecule Category

Free-form

UNII

1Q8D39N37L

EPA CompTox

DTXSID30219562


InChI Key	UPALIKSFLSVKIS-UHFFFAOYSA-N
Smiles	CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
InChI	InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3

InChI Key

UPALIKSFLSVKIS-UHFFFAOYSA-N

Smiles

CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O

InChI

InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3

Property Name	Value
Molecular Formula	C16H17N3O2
Molecular Weight	283.33
AlogP	1.58
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	66.64
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H17N3O2

Molecular Weight

283.33

AlogP

1.58

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

66.64

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

21.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Isomerase	-	-	-	-	61.8-97.45

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Isomerase

61.8-97.45

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	320-900	-	-	46.91-97.45
Mus musculus	-	200-680	-	-	41.2-66
Rattus norvegicus	-	480	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

320-900

46.91-97.45

Mus musculus

200-680

41.2-66

Rattus norvegicus

480

Resources	Reference
ChEBI	94661
ChEMBL	CHEMBL428676
DrugBank	DB05022
FDA SRS	1Q8D39N37L
PubChem	50515
SureChEMBL	SCHEMBL27226
ZINC	ZINC000004214836

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

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

AMONAFIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References