Details of the Drug

General Information of Drug (ID: DMBKP48)

• Drug Name: Cyclo(-L-Am7(S2Py)-Aib-L-Ser-D-Pro-)
• Synonyms: CHEMBL393961; cyclo(-L-Am7(S2Py)-Aib-L-Ser-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); 537.7
  Logarithm of the Partition Coefficient (xlogp); 1.5
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C24H35N5O5S2
  IUPAC Name: (3S,9S,12R)-3-(hydroxymethyl)-6,6-dimethyl-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)CO)C
  InChI: InChI=1S/C24H35N5O5S2/c1-24(2)23(34)27-17(15-30)22(33)29-13-8-10-18(29)21(32)26-16(20(31)28-24)9-4-3-7-14-35-36-19-11-5-6-12-25-19/h5-6,11-12,16-18,30H,3-4,7-10,13-15H2,1-2H3,(H,26,32)(H,27,34)(H,28,31)/t16-,17-,18+/m0/s1
  InChIKey: HNLHPMBNXUOXHG-OKZBNKHCSA-N
• Cross-matching ID:
  PubChem CID: 44437880
  TTD ID: D0U0EZ

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.