CycPeptMPDB ID: 7452

Peptide Information

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Source 2023_Ghosh
Original Name in Source Literature 10
Permeability 1 -5.60  (PAMPA)
Detection Limit of Permeability 1 N.D
Permeability 2 -5.18  (Caco2) (%R: 117.0)
Detection Limit of Permeability 2 N.D
Molecular Weight 712.93
Monomer Length 6
Molecule Shape Circle
EPSA N.D
Other Sources
CycPeptMPDB ID Source Permeability 1 Permeability 2
10 2006_Rezai_1 -8.10 (PAMPA) N.D
23 2011_White -5.74 (RRCK) N.D
1017 2015_Lewis -6.55 (PAMPA) -5.70 (MDCK)
1049 2015_Wang -5.91 (PAMPA) -5.91 (Caco2)
2346 2018_Naylor -5.64 (PAMPA) -5.87 (RRCK)
2456 2020_Hosono -6.52 (PAMPA) N.D


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_7452
Canonical SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
Sequence (HELM) PEPTIDE7452
{[dL].L.L.[dP].Y.L}
$PEPTIDE7452,PEPTIDE7452,1:R1-6:R2$$$ image_HELM_7452


Physicochemical Properties

LogP 2.55 (Calculated by RDKit)
Ring Count 3 (Calculated by RDKit)
Heavy Atom Count 51 (Calculated by RDKit)
Hydrogen Bond Acceptor Count 7 (Calculated by RDKit)
Hydrogen Bond Donor Count 6 (Calculated by RDKit)
Topological Polar Surface Area 186.04 (Calculated by RDKit)
3D Polar Surface Area in Chloroform N.D (Calculated by Dr. Richard A. Lewis)
3D Polar Surface Area in Water N.D (Calculated by Dr. Richard A. Lewis)