Details of the Drug

General Information of Drug (ID: DMUSEDF)

• Drug Name: Cyclo(-L-Am7(S2Py)-Aib-L-Phg-D-Pro-)
• Synonyms: CHEMBL428737; cyclo(-L-Am7(S2Py)-Aib-L-Phg-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); 583.8
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C29H37N5O4S2
  IUPAC Name: (3S,9S,12R)-6,6-dimethyl-3-phenyl-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)C4=CC=CC=C4)C
  InChI: InChI=1S/C29H37N5O4S2/c1-29(2)28(38)32-24(20-12-5-3-6-13-20)27(37)34-18-11-15-22(34)26(36)31-21(25(35)33-29)14-7-4-10-19-39-40-23-16-8-9-17-30-23/h3,5-6,8-9,12-13,16-17,21-22,24H,4,7,10-11,14-15,18-19H2,1-2H3,(H,31,36)(H,32,38)(H,33,35)/t21-,22+,24-/m0/s1
  InChIKey: MAESVPGWPSVAHM-ZDXQCDESSA-N
• Cross-matching ID:
  PubChem CID: 44437876
  TTD ID: D0G1EX

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.