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PBD-monoamide

CAT: 0931-T87702-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T87702-02Size:50 mg
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CAS Number
2093165-00-3
Target
ADC Cytotoxin
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
PBD-monoamide, a modified pyrrolobenzodiazepine (PBD) dimer, functions as an ADC cytotoxin. It is utilized in synthesizing DHES0815A (an HER2 ADC) and possesses DNA-binding activity that reduces cell viability [1].
Smiles
O=C1C=2C(=CC(OCCCCCOC3=C(OC)C=C4C(=C3)N=C[C@]5(N(C4=O)CC(=C)C5)[H])=C(OC)C2)NC(=O)[C@]6(N1CC(=C)C6)[H]
Molecular Formula
C33H36N4O8
Molecular Weight
616.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PBD-monoamide
CAS Number2093165-00-3
PubChem CID126757595
IUPAC Name(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
Molecular FormulaC33H36N4O7
Molecular Weight600.7
XLogP2.4
Topological Polar Surface Area119
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1170
SMILES
COC1=C(C=C2C(=C1)C(=O)N3CC(=C)C[C@H]3C(=O)N2)OCCCCCOC4=C(C=C5C(=C4)N=C[C@@H]6CC(=C)CN6C5=O)OC
InChI
InChI=1S/C33H36N4O7/c1-19-10-21-16-34-24-14-29(27(41-3)12-22(24)32(39)36(21)17-19)43-8-6-5-7-9-44-30-15-25-23(13-28(30)42-4)33(40)37-18-20(2)11-26(37)31(38)35-25/h12-16,21,26H,1-2,5-11,17-18H2,3-4H3,(H,35,38)/t21-,26-/m0/s1
InChIKey
VURHXTHIYXCIAA-LVXARBLLSA-N
Chemical Structure
2D Structure
2D structure of PBD-monoamide
CAS: 2093165-00-3
CID: 126757595
Formula: C33H36N4O7
MW: 600.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.7
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass600.25839950
Monoisotopic Mass600.25839950
Topological Polar Surface Area119 Ų
Heavy Atom Count44
Formal Charge0
Complexity1170
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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