Details of the Drug

General Information of Drug (ID: DM2PRHX)

Drug Name

AR-HO29953XX

Synonyms

CHEMBL117520; AR-HO29953XX; AR-H-029953XX; BDBM50149274; 2-[4-(3,4-Dichloro-phenylcarbamoyl)-benzylamino]-4-nitro-benzoic acid

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): 1

Molecular Weight (mw)

460.3

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C21H15Cl2N3O5
IUPAC Name: 2-[[4-[(3,4-dichlorophenyl)carbamoyl]phenyl]methylamino]-4-nitrobenzoic acid
Canonical SMILES: C1=CC(=CC=C1CNC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)O)C(=O)NC3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C21H15Cl2N3O5/c22-17-8-5-14(9-18(17)23)25-20(27)13-3-1-12(2-4-13)11-24-19-10-15(26(30)31)6-7-16(19)21(28)29/h1-10,24H,11H2,(H,25,27)(H,28,29)
InChIKey: HMZYRLHWICHTKH-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endothelial plasminogen activator inhibitor (SERPINE1)	TTTO43N	PAI1_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
Endothelial plasminogen activator inhibitor (SERPINE1)	DTT	SERPINE1	1.56E-01	0.05	0.14

Molecular Expression Atlas (MEA)

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References

1	Synthesis and SAR of 2-carboxylic acid indoles as inhibitors of plasminogen activator inhibitor-1. Bioorg Med Chem Lett. 2005 Aug 1;15(15):3514-8.