Details of the Drug

General Information of Drug (ID: DMWYS0Z)

• Drug Name: Aminobenzolamide derivative
• Synonyms: CHEMBL435094; Aminobenzolamide derivative

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 955.2
  Logarithm of the Partition Coefficient (xlogp); -0.2
  Rotatable Bond Count (rotbonds); 18
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 22
• Chemical Identifiers:
  Formula: C28H38N14O8S8
  IUPAC Name: 1-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-[4-[3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea
  Canonical SMILES: C1CN(CCN1CCCNC(=S)NC2=CC=C(C=C2)S(=O)(=O)NC3=NN=C(S3)S(=O)(=O)N)CCCNC(=S)NC4=CC=C(C=C4)S(=O)(=O)NC5=NN=C(S5)S(=O)(=O)N
  InChI: InChI=1S/C28H38N14O8S8/c29-55(43,44)27-37-35-25(53-27)39-57(47,48)21-7-3-19(4-8-21)33-23(51)31-11-1-13-41-15-17-42(18-16-41)14-2-12-32-24(52)34-20-5-9-22(10-6-20)58(49,50)40-26-36-38-28(54-26)56(30,45)46/h3-10H,1-2,11-18H2,(H,35,39)(H,36,40)(H2,29,43,44)(H2,30,45,46)(H2,31,33,51)(H2,32,34,52)
  InChIKey: OCNLOXNOURUUDD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44395692
  TTD ID: D05QEK

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]

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

References

• [1] Carbonic anhydrase inhibitors: synthesis and inhibition of cytosolic/tumor-associated carbonic anhydrase isozymes I, II, and IX with sulfonamides d... Bioorg Med Chem Lett. 2004 Dec 6;14(23):5775-80.