Details of the Drug

General Information of Drug (ID: DMM9WB0)

Drug Name

2-(3-(3,5-dichlorophenyl)ureido)benzoic acid

Synonyms

CHEMBL1088742; 2-{[(3,5-dichlorophenyl)carbamoyl]amino}benzoic acid; 2-(3-(3,5-dichlorophenyl)ureido)benzoic acid; SCHEMBL11983339; MolPort-011-309-281; BDBM50313600; AKOS012857299

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)

325.1

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H10Cl2N2O3
IUPAC Name: 2-[(3,5-dichlorophenyl)carbamoylamino]benzoic acid
Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)NC(=O)NC2=CC(=CC(=C2)Cl)Cl
InChI: InChI=1S/C14H10Cl2N2O3/c15-8-5-9(16)7-10(6-8)17-14(21)18-12-4-2-1-3-11(12)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)
InChIKey: PIWYMPXOKMFVER-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44631845
TTD ID: D03QKF

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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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures. Bioorg Med Chem Lett. 2010 Mar 15;20(6):1981-4.