Payload Information

General Information of This Payload
Payload ID
PAY0DZMXA
Name
PBD dimer 2
Synonyms
PBD dimer-2; CHEMBL17005; SCHEMBL13594893; HY-148424; CS-0626230; 8,8'-(Pentamethylenebisoxy)bis(1,2,3,11abeta-tetrahydro-7-methoxy-5H-pyrrolo[2,1-c][1,4]benzodiazepine-5-one)
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Target(s) Human Deoxyribonucleic acid (hDNA)
 Target Info 
Structure
Formula
C31H36N4O6
Isosmiles
COC1=C(C=C2C(=C1)C(=O)N3CCC[C@H]3C=N2)OCCCCCOC4=C(C=C5C(=C4)N=C[C@@H]6CCCN6C5=O)OC
PubChem CID
10030705
InChI
InChI=1S/C31H36N4O6/c1-38-26-14-22-24(32-18-20-8-6-10-34(20)30(22)36)16-28(26)40-12-4-3-5-13-41-29-17-25-23(15-27(29)39-2)31(37)35-11-7-9-21(35)19-33-25/h14-21H,3-13H2,1-2H3/t20-,21-/m0/s1
InChIKey
JMRUKTNVBSHJFI-SFTDATJTSA-N
IUPAC Name
(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
Pharmaceutical Properties
Molecule Weight
560.6
Polar area
102
Complexity
916
xlogp Value
3
Heavy Count
41
Rot Bonds
10
Hbond acc
8
Hbond Donor
0
The activity data of This Payload
Standard Type Value Units Cell line Disease Model Cell line ID Reference
Half Maximal Inhibitory Concentration (IC50) 500 nM
K-562 cells
Chronic myelogenous leukemia
CVCL_0004 
[1]
Half Maximal Inhibitory Concentration (IC50) 80 nM
22RV1 cells
Prostate carcinoma
CVCL_1045 
[2]
Each Antibody-drug Conjugate Related to This Payload
References
Ref 1 Linker length modulates DNA cross-linking reactivity and cytotoxic potency of C8/C8' ether-linked C2-exo-unsaturated pyrrolo[2,1-c][1,4]benzodiazepine (PBD) dimers. J Med Chem. 2004 Feb 26;47(5):1161-74. doi: 10.1021/jm030897l.
Ref 2 Synthesis, cytotoxic activities and DNA binding properties of -carboline derivatives. Eur J Med Chem. 2010 Nov;45(11):4740-5. doi: 10.1016/j.ejmech.2010.07.037. Epub 2010 Jul 24.

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