Details of the Drug

General Information of Drug (ID: DMRADWB)

Drug Name

2-(4-chlorobenzyloxyamino)-N-hydroxypropanamide

Synonyms

CHEMBL228229; 2-(4-chlorobenzyloxyamino)-N-hydroxypropanamide

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)

244.67

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C10H13ClN2O3
IUPAC Name: 2-[(4-chlorophenyl)methoxyamino]-N-hydroxypropanamide
Canonical SMILES: CC(C(=O)NO)NOCC1=CC=C(C=C1)Cl
InChI: InChI=1S/C10H13ClN2O3/c1-7(10(14)12-15)13-16-6-8-2-4-9(11)5-3-8/h2-5,7,13,15H,6H2,1H3,(H,12,14)
InChIKey: JNDVWCINXNIDOF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[1]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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 I (CA-I)	DTT	CA1	5.23E-14	-0.11	-0.41
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)

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References

1	Carbonic anhydrase and matrix metalloproteinase inhibitors. Inhibition of human tumor-associated isozymes IX and cytosolic isozyme I and II with su... Bioorg Med Chem. 2007 Mar 15;15(6):2298-311.