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PBD dimer-2

CAT: 0013-GTR19232561-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19232561-01Size:50 mg
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Description
PBD dimer-2 (2c) is a C8-linked pyrrolobenzodiazepine dimer capable of cross-linking the 5′-Pu-GA (T/A) TC-Py DNA sequence, spanning an extra base pair. It is investigated as a cytotoxic payload for antibody-drug conjugates (ADCs) in oncology research, with studies demonstrating its activity in both in vitro and in vivo models.
CAS Number
145325-57-1
Smiles
O=C1C=2C (=CC (OCCCCCOC3=C (OC) C=C4C (=C3) N=C[C@]5 (N (C4=O) CCC5) [H]) =C (OC) C2) N=C[C@]6 (N1CCC6) [H]
Molecular Formula
C31H36N4O6
Molecular Weight
560.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PBD dimer-2
CAS Number145325-57-1
PubChem CID10030705
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
Molecular FormulaC31H36N4O6
Molecular Weight560.6
XLogP3
Topological Polar Surface Area102
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count41
Formal Charge0
Complexity916
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
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
Chemical Structure
2D Structure
2D structure of PBD dimer-2
CAS: 145325-57-1
CID: 10030705
Formula: C31H36N4O6
MW: 560.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight560.6
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass560.26348488
Monoisotopic Mass560.26348488
Topological Polar Surface Area102 Ų
Heavy Atom Count41
Formal Charge0
Complexity916
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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