Details of the Drug

General Information of Drug (ID: DMGA47N)

• Drug Name: 5-Amino-[1,3,4]thiadiazole-2-thiol
• Synonyms: 5-Amino-1,3,4-thiadiazole-2-thiol; 2349-67-9; 2-Amino-5-mercapto-1,3,4-thiadiazole; USAF PD-25; 1,3,4-Thiadiazole-2(3H)-thione, 5-amino-; NSC 21402; 5-Amino-1,3,4-thiadiazole-2(3H)-thione; 5-Amino-2-mercapto-1,3,4-thiadiazole; UNII-B1HEG7V21S; 2-AMINO-1,3,4-THIADIAZOLE-5-THIOL; 2-Thiol-5-amino-1,3,4-thiadiazole; NSC 209061; CCRIS 6893; 5-Amino-1,3,4-thiadiazoline-2-thione; 2-Mercapto-5-amino-1,3,4-thiadiazole; 1,3,4-Thiadiazole-2-thiol, 5-amino-; EINECS 219-078-4; B1HEG7V21S; 5-amino-3H-1,3,4-thiadiazole-2-thione

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 133.2
  Logarithm of the Partition Coefficient (xlogp); 0.3
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C2H3N3S2
  IUPAC Name: 5-amino-3H-1,3,4-thiadiazole-2-thione
  Canonical SMILES: C1(=NNC(=S)S1)N
  InChI: InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)
  InChIKey: GDGIVSREGUOIJZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2723847
  CAS Number: 2349-67-9
  UNII: B1HEG7V21S
  DrugBank ID: DB12348
  TTD ID: D0X1MY

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. Inhibition of the cytosolic and tumor-associated carbonic anhydrase isozymes I, II, and IX with a series of 1,3,4-th... Bioorg Med Chem Lett. 2005 May 2;15(9):2347-52.