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Py-MPB-amino-C3-PBD

CAT: 0804-HY-135901Size: 1 EachDry Ice: NoHazardous: No
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Description
Py-MPB-amino-C3-PBD is a cytotoxic agent comprised non-alkylating group. Py-MPB-amino-C3-PBD acts as the payload for ADCs. Antimicrobial activity[1].
CAS Number
2412924-07-1
UNSPSC
12352203
Target
ADC Payload; Bacterial
Type
ADC Related
Related Pathways
Antibody-drug Conjugate/ADC Related; Anti-infection
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/py-mpb-amino-c3-pbd.html
Solubility
10 mM in DMSO
Smiles
O=C(N(CCCC1)[C@]1([H])CN2)C3=C2C=C(OCCCC(NC4=CN(C)C(C(NC5=CC=C(C6=CN(C)C(C(NC7=CC=NC=C7)=O)=C6)C=C5)=O)=C4)=O)C(OC)=C3
Molecular Formula
C41H44N8O6
Molecular Weight
744.84
References & Citations
[1]David Edwin Thurston, et al. Polycyclic amides as cytotoxic agents. WO2020049286A1.
Shipping Conditions
Room temperature
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
Pyrrolobenzodiazepines

Chemical Information

Py-MPB-amino-C3-PBD
CAS Number2412924-07-1
PubChem CID146026190
IUPAC Name4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-pyridin-4-ylpyrrole-2-carboxamide
Molecular FormulaC41H44N8O6
Molecular Weight744.8
XLogP3.5
Topological Polar Surface Area161
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count55
Formal Charge0
Complexity1330
SMILES
CN1C=C(C=C1C(=O)NC2=CC=NC=C2)C3=CC=C(C=C3)NC(=O)C4=CC(=CN4C)NC(=O)CCCOC5=C(C=C6C(=C5)NC[C@@H]7CCCCN7C6=O)OC
InChI
InChI=1S/C41H44N8O6/c1-47-24-27(19-34(47)39(51)46-29-13-15-42-16-14-29)26-9-11-28(12-10-26)45-40(52)35-20-30(25-48(35)2)44-38(50)8-6-18-55-37-22-33-32(21-36(37)54-3)41(53)49-17-5-4-7-31(49)23-43-33/h9-16,19-22,24-25,31,43H,4-8,17-18,23H2,1-3H3,(H,44,50)(H,45,52)(H,42,46,51)/t31-/m0/s1
InChIKey
KZQHDCMQELKFIS-HKBQPEDESA-N
Chemical Structure
2D Structure
2D structure of Py-MPB-amino-C3-PBD
CAS: 2412924-07-1
CID: 146026190
Formula: C41H44N8O6
MW: 744.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight744.8
XLogP33.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass744.33838115
Monoisotopic Mass744.33838115
Topological Polar Surface Area161 Ų
Heavy Atom Count55
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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