Details of the Drug

General Information of Drug (ID: DMPCGSD)

Drug Name

2,3-dichloro-1,4-naphthoquinone

Synonyms

2,3-Dichloro-1,4-naphthoquinone; 117-80-6; DICHLONE; 2,3-dichloronaphthalene-1,4-dione; Diclone; 2,3-Dichloronaphthoquinone; Phygon; Uniroyal; Sanquinon; Algistat; Phygon paste; Dichloronaphthoquinone; Phygon XL; Quintar; Compound 604; 1,4-Naphthalenedione, 2,3-dichloro-; Phygon seed protectant; U.s. rubber 604; Quintar 540F; Dichlon; USR 604; 2,3-Dichloro-1,4-naphthaquinone; 2,3-Dichloro-1,4-naphthalenedione; Caswell No. 298; ENT 3,776; 1,4-Naphthoquinone, 2,3-dichloro-; US Rubber 604; Latka 604; Dichlone [BSI:ISO]; Latka 604 [Czech]

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

227.04

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C10H4Cl2O2
IUPAC Name: 2,3-dichloronaphthalene-1,4-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl
InChI: InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H
InChIKey: SVPKNMBRVBMTLB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 8342
CAS Number: 117-80-6
TTD ID: D0I2RW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Indoleamine 2,3-dioxygenase 1 (IDO1)	TTZJYKH	I23O1_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (HSD3B1)	OTNAZVKB	3BHS1_HUMAN	Gene/Protein Processing	[2]
Thyroxine 5-deiodinase (DIO3)	OTNTITOT	IOD3_HUMAN	Gene/Protein Processing	[3]
Type I iodothyronine deiodinase (DIO1)	OTFYLYJ0	IOD1_HUMAN	Gene/Protein Processing	[3]
Type II iodothyronine deiodinase (DIO2)	OTGPNSLH	IOD2_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Indoleamine 2,3-dioxygenase is the anticancer target for a novel series of potent naphthoquinone-based inhibitors. J Med Chem. 2008 Mar 27;51(6):1706-18.
2	Inhibition of human and rat placental 3-hydroxysteroid dehydrogenase/(5,4)-isomerase activities by insecticides and fungicides: Mode action by docking analysis. Chem Biol Interact. 2023 Jan 5;369:110292. doi: 10.1016/j.cbi.2022.110292. Epub 2022 Dec 2.
3	Screening the ToxCast Phase 1, Phase 2, and e1k Chemical Libraries for Inhibitors of Iodothyronine Deiodinases. Toxicol Sci. 2019 Apr 1;168(2):430-442. doi: 10.1093/toxsci/kfy302.