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Chemical structure of PBD dimer-2

GC69666

PBD dimer-2

Also known as (6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

PBD dimer-2 (compound 2c) is a pyrrolobenzodiazepine dimer connected by a C8 linker· PBD dimer-2 can span an extra base pair and crosslink the 5'-Pu-GA(T/A)TC-Py sequence· PBD dimer-2 can serve as an effective payload for antibody-drug conjugates (ADCs) and be used in cancer research

ChemicalCAS145325-57-1MW560.64FormulaC31H36N4O6
CAS number
145325-57-1
Molecular weight
560.64
Formula
C31H36N4O6
Solubility
DMSO ： 200 mg/mL (356·74 mM; Need ultrasonic)
InChIKey
JMRUKTNVBSHJFI-SFTDATJTSA-N
Catalogue number
GC69666
Brand
GLPBIO
Computed properties PubChem CID 10030705 · XLogP 3 · TPSA 102 Ų · H-bond donors 0
XLogP
3
TPSA
102 Ų
H-bond donors
0
H-bond acceptors
8
Rotatable bonds
10
Heavy atoms
41

SMILES COC1=C(C=C2C(=C1)C(=O)N3CCC[C@H]3C=N2)OCCCCCOC4=C(C=C5C(=C4)N=C[C@@H]6CCCN6C5=O)OC

Computed descriptors from PubChem (CID 10030705), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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