conjupepdb_log

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ConjuPepDB ID: cpd00295

Chemical structure


molecule
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cpd00295


Schematic Help Icon Schematic representation of peptide, linker and drug in the peptide-drug conjugates
XIYAX triazole betulinic acid
Identification
ConjuPepDB ID

cpd00295

Smiles
Inchi Key

InChIKey=FVJYCOHCNSOCME-TWDPKBKHSA-N

Molecular weight

1028.69

Molecular formula

C59H92N6O9

Chemical name
Peptide information
Sequence (one letter)

XIYAX

Length

5

Peptide name

azidopeptides

External ID
CAS number

1807860-66-7

Other information
Application

Anti-inflammatoric therapy

Additional function

Improve water solubility and selective cytotoxicity

Pharmacological class

anti-inflammatoric

Conjugate type

amide

Linker

N/A

Linker Type

triazole

Small molecule

betulinic acid

Small molecule CAS

472-15-1

Small molecule structure

Structure method

1H- 13C NMR

NMR solvent

CDCl3

Calculated properties
LogP

10.15710

Rotatable bonds

18

H bond donor

4

H bond acceptor

10

Polar surface area (PSA)

194.44000

Citations
ID Title Year Authors Journal DOI

Cpdart0062

Synthesis of new betulinic acid-peptide conjugates and in vivo and in silico studies of the influence of peptide moieties on the triterpenoid core activity

2015

Govdi, Anastasiya I.; Sokolova, Nadezda V.; Sorokina, Irina V.; Baev, Dmitry S.; Tolstikova, Tatyana G.; Mamatyuk, Victor I.; Fadeev, Dmitry S.; Vasilevsky, Sergey F.; Nenajdenko, Valentine G.

MedChemComm

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