Details of the Drug

General Information of Drug (ID: DMVOJ7K)

Drug Name

1-(3,4-dichlorophenyl)-3-hydroxyurea

Synonyms

1-(3,4-Dichlorophenyl)-3-hydroxyurea; N-(3,4-Dichlorophenyl)-N'-hydroxyurea; 31225-17-9; Dichlorphenyloxyurea; Urea, N-(3,4-dichlorophenyl)-N'-hydroxy-; Urea, 1-(3,4-dichlorophenyl)-3-hydroxy-; EINECS 250-519-3; NSC125191; NSC 125191; BRN 2806578; AI3-63029; CHEMBL213348; AC1L3YKI; AC1Q3OJ7; SCHEMBL6791055; DTXSID8067602; CTK4G6577; Urea,4-dichlorophenyl)-3-hydroxy-; ZINC4809416; Urea,4-dichlorophenyl)-N'-hydroxy-; BDBM50188774; AKOS024368418; NSC-125191; MCULE-3584918333; 1-(3,4-dichlorophenyl)-3-hydroxy-urea; LS-159754

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)

221.04

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C7H6Cl2N2O2
IUPAC Name: 1-(3,4-dichlorophenyl)-3-hydroxyurea
Canonical SMILES: C1=CC(=C(C=C1NC(=O)NO)Cl)Cl
InChI: InChI=1S/C7H6Cl2N2O2/c8-5-2-1-4(3-6(5)9)10-7(12)11-13/h1-3,13H,(H2,10,11,12)
InChIKey: VKYZMAVGJARVPE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 97463
CAS Number: 31225-17-9
TTD ID: D09UQM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase (CA)	TTUNARX	NOUNIPROTAC	Inhibitor	[1]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Carbonic anhydrase IV (CA-IV)	TTZHA0O	CAH4_HUMAN	Inhibitor	[1]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Carbonic anhydrase IV (CA-IV)	DTT	CA4	1.58E-77	-2.02	-1.77
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33
Carbonic anhydrase IX (CA-IX)	DTT	CA9	1.12E-10	-0.03	-0.09

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	N-hydroxyurea--a versatile zinc binding function in the design of metalloenzyme inhibitors. Bioorg Med Chem Lett. 2006 Aug 15;16(16):4316-20.