Details of the Drug

General Information of Drug (ID: DMSEQ0W)

• Drug Name: Cyclo(-L-Am7(S2Py)-Aib-L-Ser(Bzl)-D-Pro-)
• Synonyms: CHEMBL241555; cyclo(-L-Am7(S2Py)-Aib-L-Ser(Bzl)-D-Pro-)

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 627.8
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C31H41N5O5S2
  IUPAC Name: (3S,9S,12R)-6,6-dimethyl-3-(phenylmethoxymethyl)-9-[5-(pyridin-2-yldisulfanyl)pentyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
  Canonical SMILES: CC1(C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)CCCCCSSC3=CC=CC=N3)COCC4=CC=CC=C4)C
  InChI: InChI=1S/C31H41N5O5S2/c1-31(2)30(40)34-24(21-41-20-22-12-5-3-6-13-22)29(39)36-18-11-15-25(36)28(38)33-23(27(37)35-31)14-7-4-10-19-42-43-26-16-8-9-17-32-26/h3,5-6,8-9,12-13,16-17,23-25H,4,7,10-11,14-15,18-21H2,1-2H3,(H,33,38)(H,34,40)(H,35,37)/t23-,24-,25+/m0/s1
  InChIKey: UAUCMCUCWAXYRK-CCDWMCETSA-N
• Cross-matching ID:
  PubChem CID: 44437879
  TTD ID: D0E8UH

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.