CycPeptMPDB ID: 7353

Peptide Information

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Source 2022_Lee
Original Name in Source Literature CsA
Permeability 1 -5.72  (PAMPA) (%R: 84.0)
Detection Limit of Permeability 1 N.D
Permeability 2 N.D
Detection Limit of Permeability 2 N.D
Molecular Weight 1202.63
Monomer Length 11
Molecule Shape Circle
EPSA N.D
Other Sources
CycPeptMPDB ID Source Permeability 1 Permeability 2
1 2006_Rezai_1 -6.60 (PAMPA) N.D
22 2011_White -5.96 (RRCK) N.D
932 2015_Ahlbach -5.01 (PAMPA) N.D
981 2015_Bockus_1 -5.96 (RRCK) N.D
1822 2016_Hickey -6.20 (PAMPA) N.D
1862 2017_Price -5.25 (RRCK) N.D
2356 2018_Naylor -6.15 (PAMPA) -5.87 (RRCK)
7188 2021_Lee -5.71 (PAMPA) -5.58 (Caco2)


Structural Information

Structure
WARNING
3D structure on the left is the minimum energy conformation obtained by the force field of molecular mechanics. This conformation likely does not reflect what is found in biological systems, and most peptides populate ensembles rather than a single conformation.


image_2Dstructure_7353
Canonical SMILES C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
Sequence (HELM) PEPTIDE7353
{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}
$PEPTIDE7353,PEPTIDE7353,1:R1-11:R2$$$ image_HELM_7353


Physicochemical Properties

LogP 3.27 (Calculated by RDKit)
Ring Count 1 (Calculated by RDKit)
Heavy Atom Count 85 (Calculated by RDKit)
Hydrogen Bond Acceptor Count 12 (Calculated by RDKit)
Hydrogen Bond Donor Count 5 (Calculated by RDKit)
Topological Polar Surface Area 278.80 (Calculated by RDKit)
3D Polar Surface Area in Chloroform 211.00 (Calculated by Dr. Richard A. Lewis)
3D Polar Surface Area in Water 209.00 (Calculated by Dr. Richard A. Lewis)