Details of the Drug

General Information of Drug (ID: DMXGV63)

Drug Name

Dichloroallyl lawsone

Synonyms

Dichloroallyl lawsone; Dichlorolapachol; Dichlorolawsone; Dichloroallyllawsone; Lawsone, dichlorallyl-; 36417-16-0; NSC 126771; NSC-126771; 2-Hydroxy-3-(3,3-dichloroallyl)-1,4-naphthoquinone; UNII-ZE2BI297KA; BRN 1977648; ZE2BI297KA; 1,4-Naphthoquinone, 2-(3,3-dichloroallyl)-3-hydroxy-; MLS002701983; 1,4-NAPHTHALENEDIONE, 2-(3,3-DICHLORO-2-PROPENYL)-3-HYDROXY-; NSC126771; 3-(3,3-Dichloroallyl)-2-hydroxy-1,4-naphthoquinone; AC1L5MNX; AC1Q3FFX; NCIMech_000041; Dichloroallyl lawsone (DCL); C13H8Cl2O3

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)

283.1

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H8Cl2O3
IUPAC Name: 3-(3,3-dichloroprop-2-enyl)-4-hydroxynaphthalene-1,2-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CC=C(Cl)Cl)O
InChI: InChI=1S/C13H8Cl2O3/c14-10(15)6-5-9-11(16)7-3-1-2-4-8(7)12(17)13(9)18/h1-4,6,16H,5H2
InChIKey: LWQZLQISFLBSGW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 277767
CAS Number: 36417-16-0
TTD ID: D00CQT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Dihydroorotate dehydrogenase (Malaria DHOdehase)	TT3PQ2Y	PYRD_PLAF7	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Dihydroorotate dehydrogenase (DHODH)	OTAKFN78	PYRD_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Malarial dihydroorotate dehydrogenase. Substrate and inhibitor specificity. J Biol Chem. 2002 Nov 1;277(44):41827-34.
2	Kinetics of inhibition of human and rat dihydroorotate dehydrogenase by atovaquone, lawsone derivatives, brequinar sodium and polyporic acid. Chem Biol Interact. 2000 Jan 3;124(1):61-76.