conjupepdb_log

View Conjugates details

ConjuPepDB ID: cpd01067

Chemical structure


molecule
3D viewer Help Icon Use the buttons at the bottom of Jsmol viewer to see different representations, ON/OFF Hydrogens, and ON/OFF rotation.

3D model is for representation purpose only.

cpd01067


Schematic Help Icon Schematic representation of peptide, linker and drug in the peptide-drug conjugates
RXD (1′R,3′R,4′aS,4′bR,6′aS,8′S,10′aS,10′bS,12′aS)-1′-[1H]phenanthro[2,1-c]pyran]-3′-carboxylic acid, octadecahydro-8′-methoxy-10′a,12′a-dimethyl-Spiro[furan-2(3H)
Identification
ConjuPepDB ID

cpd01067

Smiles
Molecular weight

939.547

Molecular formula

C52H73N7O9

Chemical name
Peptide information
Sequence (one letter)

RXD

Length

3

Peptide name

tripeptide

External ID
CAS number

1095492-91-3

Other information
Application

Integrin antagonist

Pharmacological class

anticancer

Conjugate type

amide

Linker

no

Small molecule

(1′R,3′R,4′aS,4′bR,6′aS,8′S,10′aS,10′bS,12′aS)-1′-[1H]phenanthro[2,1-c]pyran]-3′-carboxylic acid, octadecahydro-8′-methoxy-10′a,12′a-dimethyl-Spiro[furan-2(3H)

Small molecule CAS

1095492-78-9

Structure method

1H and 13C NMR, RP-HPLC

Calculated properties
LogP

2.44130

Rotatable bonds

18

H bond donor

8

H bond acceptor

12

Polar surface area (PSA)

243.29000

Citations
ID Title Year Authors Journal DOI

cpdart0159

Triple Hybrids of Steroids, Spiroketals, and Oligopeptides as New Biomolecular Chimeras

2009

Banerjee, Abhisek; Sergienko, Eduard; Vasile, Stefan; Gupta, Vineet; Vuori, Kristiina; Wipf, Peter

Organic Letters

..