Details of the Drug

General Information of Drug (ID: DMU2PT1)

Drug Name

Ac-Cys-Ile-Tyr-Lys-Phe(4-NO2)-Tyr-Phe

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1070.2

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

29

Hydrogen Bond Donor Count (hbonddonor)

12

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C53H67N9O13S
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
Canonical SMILES: CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CS)NC(=O)C
InChI: InChI=1S/C53H67N9O13S/c1-4-31(2)46(61-51(70)45(30-76)55-32(3)63)52(71)59-43(28-36-17-23-39(65)24-18-36)48(67)56-40(12-8-9-25-54)47(66)57-41(26-34-13-19-37(20-14-34)62(74)75)49(68)58-42(27-35-15-21-38(64)22-16-35)50(69)60-44(53(72)73)29-33-10-6-5-7-11-33/h5-7,10-11,13-24,31,40-46,64-65,76H,4,8-9,12,25-30,54H2,1-3H3,(H,55,63)(H,56,67)(H,57,66)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,72,73)/t31?,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKey: NYGFMHJKDBNTFT-GLNKEJAVSA-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.