Details of the Drug

General Information of Drug (ID: DM187UQ)

• Drug Name: 2-(2-cycloheptylidenehydrazinyl)-4-phenylthiazole
• Synonyms: CHEMBL248050; 2-(2-cycloheptylidenehydrazinyl)-4-phenylthiazole; AC1NRV52; BDBM50326635; Cycloheptanone, (4-phenyl-2-thiazolyl)hydrazone; N-(cycloheptylideneamino)-4-phenyl-thiazol-2-amine; 1-cycloheptylidene-2-(4-phenylthiazol-2-yl)hydrazine

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); 285.4
  Logarithm of the Partition Coefficient (xlogp); 4.7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C16H19N3S
  IUPAC Name: N-(cycloheptylideneamino)-4-phenyl-1,3-thiazol-2-amine
  Canonical SMILES: C1CCCC(=NNC2=NC(=CS2)C3=CC=CC=C3)CC1
  InChI: InChI=1S/C16H19N3S/c1-2-7-11-14(10-6-1)18-19-16-17-15(12-20-16)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2,(H,17,19)
  InChIKey: HFWROKPXAPGNOY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5273551
  TTD ID: D0Q1IP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_HUMAN	Inhibitor	[1]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_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
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

References

• [1] Synthesis, semipreparative HPLC separation, biological evaluation, and 3D-QSAR of hydrazothiazole derivatives as human monoamine oxidase B inhibitors. Bioorg Med Chem. 2010 Jul 15;18(14):5063-70.