Details of the Drug

General Information of Drug (ID: DMB2DV1)

• Drug Name: Cyclo[Ac-Cys-Ile-Tyr-Lys-Tyr-Phe]
• Synonyms: Cyclo[Ac-Cys-Ile-Tyr-Lys-Tyr-Phe]; CHEMBL380288

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 933.1
  Logarithm of the Partition Coefficient (xlogp); -0.1
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C46H60N8O11S
  IUPAC Name: (8R,14S,17S,20S,23S)-17-(4-aminobutyl)-11-[(2S)-butan-2-yl]-14,20-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21-heptaoxo-8-(sulfanylmethyl)-2,7,10,13,16,19,22-heptazabicyclo[23.2.2]nonacosa-1(27),25,28-triene-23-carboxylic acid
  Canonical SMILES: CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=C(C=C2)NC(=O)CCC(=O)N[C@H](C(=O)N1)CS)C(=O)O)CC3=CC=C(C=C3)O)CCCCN)CC4=CC=C(C=C4)O
  InChI: InChI=1S/C46H60N8O11S/c1-3-26(2)40-45(63)52-35(23-29-11-17-32(56)18-12-29)42(60)50-33(6-4-5-21-47)41(59)51-34(22-28-9-15-31(55)16-10-28)43(61)53-36(46(64)65)24-27-7-13-30(14-8-27)48-38(57)19-20-39(58)49-37(25-66)44(62)54-40/h7-18,26,33-37,40,55-56,66H,3-6,19-25,47H2,1-2H3,(H,48,57)(H,49,58)(H,50,60)(H,51,59)(H,52,63)(H,53,61)(H,54,62)(H,64,65)/t26-,33-,34-,35-,36-,37-,40?/m0/s1
  InChIKey: QMRXULYAQQEMJC-FYDLKOHDSA-N
• Cross-matching ID:
  PubChem CID: 44412084
  TTD ID: D0OB0M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_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
Proto-oncogene c-Src (SRC)	DTT	SRC	6.45E-01	-0.08	-0.58
Proto-oncogene c-Src (SRC)	DTT	SRC	2.08E-03	-0.52	-1.62

References

• [1] Synthesis and structure-activity relationships of linear and conformationally constrained peptide analogues of CIYKYY as Src tyrosine kinase inhibi... J Med Chem. 2006 Jun 1;49(11):3395-401.