Details of the Drug

General Information of Drug (ID: DMDX0VI)

• Drug Name: Trecadrine
• Synonyms: 90845-56-0; AC1L241B; SCHEMBL10553786; HY-U00303; CS-7288; KB-124998; L001625; Sulfenamido-sulfonamides

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 383.5
  Logarithm of the Partition Coefficient (xlogp); 5.2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C27H29NO
  IUPAC Name: 2-[methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]amino]-1-phenylpropan-1-ol
  Canonical SMILES: CC(C(C1=CC=CC=C1)O)N(C)CC=C2C3=CC=CC=C3CCC4=CC=CC=C42
  InChI: InChI=1S/C27H29NO/c1-20(27(29)23-12-4-3-5-13-23)28(2)19-18-26-24-14-8-6-10-21(24)16-17-22-11-7-9-15-25(22)26/h3-15,18,20,27,29H,16-17,19H2,1-2H3
  InChIKey: BHVGOYREXHCFOE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 65823
  TTD ID: D0S8RD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-3 (ADRB3)	TTMXGCW	ADRB3_HUMAN	Agonist	[2]
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[1]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Carbonic anhydrase IV (CA-IV)	TTZHA0O	CAH4_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
Adrenergic receptor beta-3 (ADRB3)	DTT	ADRB3	7.81E-01	0.02	0.16

References

• [1] Sulfenamido-sulfonamides as inhibitors of carbonic anhydrase isozymes I, II and IV. J Enzyme Inhib. 1997 Aug;12(3):175-90.
• [2] Potential anti-diabetic applications of a new molecule with affinity for beta 3-adrenoceptors. Life Sci. 1996;59(11):PL141-6.