Details of the Drug

General Information of Drug (ID: DM9PNTQ)

Drug Name

1-pentafluorophenylamido-5-sulfonamidoindane

Synonyms

CHEMBL205867; 1-pentafluorophenylamido-5-sulfonamidoindane; Indanesulfonamide Derivative 11c; BDBM11034

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)

406.3

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C16H11F5N2O3S
IUPAC Name: 2,3,4,5,6-pentafluoro-N-(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)benzamide
Canonical SMILES: C1CC2=C(C1NC(=O)C3=C(C(=C(C(=C3F)F)F)F)F)C=CC(=C2)S(=O)(=O)N
InChI: InChI=1S/C16H11F5N2O3S/c17-11-10(12(18)14(20)15(21)13(11)19)16(24)23-9-4-1-6-5-7(27(22,25)26)2-3-8(6)9/h2-3,5,9H,1,4H2,(H,23,24)(H2,22,25,26)
InChIKey: GSDOCCQCQXIOCL-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	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.