Details of the Drug

General Information of Drug (ID: DMIUV25)

Drug Name
PRONTOCIL
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 544.5
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C18H16N4O10S3
IUPAC Name
6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
Canonical SMILES
CC(=O)NC1=C(C=C2C=C(C(=C(C2=C1)O)N=NC3=CC=C(C=C3)S(=O)(=O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H16N4O10S3/c1-9(23)20-14-8-13-10(6-15(14)34(27,28)29)7-16(35(30,31)32)17(18(13)24)22-21-11-2-4-12(5-3-11)33(19,25)26/h2-8,24H,1H3,(H,20,23)(H2,19,25,26)(H,27,28,29)(H,30,31,32)
InChIKey
RALNLQYPLYWQRT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
8625
CAS Number
132-38-7
TTD ID
D0SV6C

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors: cloning, characterization, and inhibition studies of the cytosolic isozyme III with sulfonamides. Bioorg Med Chem. 2007 Dec 1;15(23):7229-36.
2 Carbonic anhydrase inhibitors. Inhibition of the Rv1284 and Rv3273 beta-carbonic anhydrases from Mycobacterium tuberculosis with diazenylbenzenesul... Bioorg Med Chem Lett. 2009 Sep 1;19(17):4929-32.