Details of the Drug

General Information of Drug (ID: DMPKBVR)

Drug Name

2-acetamido-5-sulfonamidoindane

Synonyms

CHEMBL184674; N-(5-Sulfamoyl-indan-2-yl)-acetamide; 2-acetamido-5-sulfonamidoindane; Indanesulfonamide Derivative 6; SCHEMBL1971499; N-(5-sulfamoyl-2,3-dihydro-1H-inden-2-yl)acetamide; BDBM11029; CTK6A0685; RVPDXKXWYPPTAL-UHFFFAOYSA-N; N-acetyl-5-sulfamyl-2-indanamine; Acetamide, N-[5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-; AKOS015966079; 74124-93-9

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)

254.31

Logarithm of the Partition Coefficient (xlogp)

0.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H14N2O3S
IUPAC Name: N-(5-sulfamoyl-2,3-dihydro-1H-inden-2-yl)acetamide
Canonical SMILES: CC(=O)NC1CC2=C(C1)C=C(C=C2)S(=O)(=O)N
InChI: InChI=1S/C11H14N2O3S/c1-7(14)13-10-4-8-2-3-11(17(12,15)16)6-9(8)5-10/h2-3,6,10H,4-5H2,1H3,(H,13,14)(H2,12,15,16)
InChIKey: RVPDXKXWYPPTAL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11414131
CAS Number: 74124-93-9
TTD ID: D00FGB

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)

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 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)

MEA Detail

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References

1	Indanesulfonamides as carbonic anhydrase inhibitors. Toward structure-based design of selective inhibitors of the tumor-associated isozyme CA IX. J Med Chem. 2006 May 4;49(9):2743-9.