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]
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
ChEBI ID
CHEMBL318782
CAS Number
117-80-6
TTD ID
D0I2RW
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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]

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]
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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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.