EcoDrugPlus


Synonyms	CG-400459 CG400549 Cg-400549 Cg400549 Nilofabicin
Status
Molecule Category	Free-form
UNII	4X6T64D64X
EPA CompTox	DTXSID00239434

Synonyms

CG-400459

CG400549

Cg-400549

Cg400549

Nilofabicin

Status

Molecule Category

Free-form

UNII

4X6T64D64X

EPA CompTox

DTXSID00239434


InChI Key	YCLREGRRHGLOAK-UHFFFAOYSA-N
Smiles	Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O
InChI	InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3

InChI Key

YCLREGRRHGLOAK-UHFFFAOYSA-N

Smiles

Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O

InChI

InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3

Property Name	Value
Molecular Formula	C19H20N2O2S
Molecular Weight	340.45
AlogP	3.47
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	57.25
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H20N2O2S

Molecular Weight

340.45

AlogP

3.47

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

57.25

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

24.0

Mechanism of Action	Action	Reference
Enoyl-[acyl-carrier-protein] reductase (FabI) inhibitor	INHIBITOR	PubMed

Mechanism of Action

Action

Reference

Enoyl-[acyl-carrier-protein] reductase (FabI) inhibitor

INHIBITOR

PubMed

Resources	Reference
ChEMBL	CHEMBL488937
DrugBank	DB12347
FDA SRS	4X6T64D64X
Guide to Pharmacology	10984
PDB	PT6
SureChEMBL	SCHEMBL2177308
ZINC	ZINC000016696900

Resources

Reference

ChEMBL

CHEMBL488937

DrugBank

DB12347

FDA SRS

4X6T64D64X

Guide to Pharmacology

PDB

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

CG-400549

Structure

Physicochemical Descriptors

Pharmacology

Cross References