Details of the Drug

General Information of Drug (ID: DM67CAY)

Drug Name

Cyclo[Ac-Cys-Ile-Phe]-Lys-Tyr-Tyr

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

919.1

Logarithm of the Partition Coefficient (xlogp)

-0.4

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

12

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C45H58N8O11S
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(8S,11S,14S)-11-butan-2-yl-3,6,9,12-tetraoxo-8-(sulfanylmethyl)-2,7,10,13-tetrazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-14-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Canonical SMILES: CCC(C)[C@H]1C(=O)N[C@@H](C2=CC=C(C=C2)NC(=O)CCC(=O)N[C@@H](C(=O)N1)CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O
InChI: InChI=1S/C45H58N8O11S/c1-3-25(2)38-43(61)53-39(28-11-13-29(14-12-28)47-36(56)19-20-37(57)48-35(24-65)42(60)52-38)44(62)49-32(6-4-5-21-46)40(58)50-33(22-26-7-15-30(54)16-8-26)41(59)51-34(45(63)64)23-27-9-17-31(55)18-10-27/h7-18,25,32-35,38-39,54-55,65H,3-6,19-24,46H2,1-2H3,(H,47,56)(H,48,57)(H,49,62)(H,50,58)(H,51,59)(H,52,60)(H,53,61)(H,63,64)/t25?,32-,33-,34-,35+,38-,39-/m0/s1
InChIKey: HFHVOHKEMBUZCY-GKLJNLTASA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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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.