Details of the Drug

General Information of Drug (ID: DM0VIH4)

• Drug Name: Cyclo(-L-Am7(S2Py)-L-A1in-L-Ala-D-Pro-)
• Synonyms: CHEMBL393260; cyclo(-L-Am7(S2Py)-L-A1in-L-Ala-D-Pro-)

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); 595.8
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C30H37N5O4S2
  IUPAC Name: (3R,3'S,9'S,12'R)-3'-methyl-9'-[5-(pyridin-2-yldisulfanyl)pentyl]spiro[1,2-dihydroindene-3,6'-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane]-2',5',8',11'-tetrone
  Canonical SMILES: C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@@]3(CCC4=CC=CC=C43)C(=O)N1)CCCCCSSC5=CC=CC=N5
  InChI: InChI=1S/C30H37N5O4S2/c1-20-28(38)35-18-9-13-24(35)27(37)33-23(12-3-2-8-19-40-41-25-14-6-7-17-31-25)26(36)34-30(29(39)32-20)16-15-21-10-4-5-11-22(21)30/h4-7,10-11,14,17,20,23-24H,2-3,8-9,12-13,15-16,18-19H2,1H3,(H,32,39)(H,33,37)(H,34,36)/t20-,23-,24+,30+/m0/s1
  InChIKey: ZGCIQVPLYZBUHQ-AEPSZFNXSA-N
• Cross-matching ID:
  PubChem CID: 44437872
  TTD ID: D00XTC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase 1 (HDAC1)	TT6R7JZ	HDAC1_HUMAN	Inhibitor	[1]
Histone deacetylase 4 (HDAC4)	TTTQGH8	HDAC4_HUMAN	Inhibitor	[1]
Histone deacetylase 6 (HDAC6)	TT5ZKDI	HDAC6_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
Histone deacetylase 1 (HDAC1)	DTT	HDAC1	6.27E-01	0.11	0.33

References

• [1] Molecular design of histone deacetylase inhibitors by aromatic ring shifting in chlamydocin framework. Bioorg Med Chem. 2007 Dec 15;15(24):7830-9.