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Azonafide-PEABA

CAT: 0804-HY-126664Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-126664Size:1 Each
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Description
Azonafide-PEABA is a cytotoxic agent moiety[1].
CAS Number
2752193-52-3
UNSPSC
12352203
Target
ADC Payload
Type
ADC Related
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/azonafide-peaba.html
Solubility
10 mM in DMSO
Smiles
O=C(N1CCN2CCN(CCNC(C3=CC=C(N)C=C3)=O)CC2)C4=C5C(C(OC)=CC=C5C1=O)=CC6=CC=CC=C46
Molecular Formula
C32H33N5O4
Molecular Weight
551.64
References & Citations
[1]Brian Lannutti, et al. Ror1 antibody immunoconjugates. WO2018237335Al.
Shipping Conditions
Room temperature
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
Traditional Cytotoxic Agents

Chemical Information

Azonafide-PEABA
CAS Number2752193-52-3
PubChem CID139600288
IUPAC Name4-amino-N-[2-[4-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl]piperazin-1-yl]ethyl]benzamide
Molecular FormulaC32H33N5O4
Molecular Weight551.6
XLogP3.5
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity946
SMILES
COC1=CC=C2C3=C(C4=CC=CC=C4C=C13)C(=O)N(C2=O)CCN5CCN(CC5)CCNC(=O)C6=CC=C(C=C6)N
InChI
InChI=1S/C32H33N5O4/c1-41-27-11-10-25-28-26(27)20-22-4-2-3-5-24(22)29(28)32(40)37(31(25)39)19-18-36-16-14-35(15-17-36)13-12-34-30(38)21-6-8-23(33)9-7-21/h2-11,20H,12-19,33H2,1H3,(H,34,38)
InChIKey
HKWSBFJHMXFGKD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Azonafide-PEABA
CAS: 2752193-52-3
CID: 139600288
Formula: C32H33N5O4
MW: 551.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight551.6
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass551.25325455
Monoisotopic Mass551.25325455
Topological Polar Surface Area108 Ų
Heavy Atom Count41
Formal Charge0
Complexity946
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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