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Fmoc-D-Val-Cit-PAB

CAT: 0804-HY-19318BSize: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-19318BSize:1 Each
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Description
Fmoc-D-Val-Cit-PAB is a cleavable linker for antibody-agent-conjugation (ADC) [1].
CAS Number
1350456-65-3
UNSPSC
12352203
Hazard Statement
H302, H315, H319, H335
Target
ADC Linker
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/fmoc-d-val-cit-pab.html
Purity
91.60
Solubility
10 mM in DMSO
Smiles
OCC(C=C1)=CC=C1NC([C@H](CCCNC(N)=O)NC([C@@H](C(C)C)NC(OCC2C3=CC=CC=C3C4=CC=CC=C42)=O)=O)=O
Molecular Formula
C33H39N5O6
Molecular Weight
601.69
Precautions
H302, H315, H319, H335
References & Citations
[1]Peter Dragovich, et al. Conjugated chemical inducers of degradation and methods of use. WO2020086858A1.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
Protease Cleavable Linker

Chemical Information

Fmoc-D-Val-Cit-PAB
CAS Number1350456-65-3
PubChem CID58021055
IUPAC Name9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC33H39N5O6
Molecular Weight601.7
XLogP3.3
Topological Polar Surface Area172
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count44
Formal Charge0
Complexity948
SMILES
CC(C)[C@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C33H39N5O6/c1-20(2)29(38-33(43)44-19-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27)31(41)37-28(12-7-17-35-32(34)42)30(40)36-22-15-13-21(18-39)14-16-22/h3-6,8-11,13-16,20,27-29,39H,7,12,17-19H2,1-2H3,(H,36,40)(H,37,41)(H,38,43)(H3,34,35,42)/t28-,29+/m0/s1
InChIKey
DALMAZHDNFCDRP-URLMMPGGSA-N
Chemical Structure
2D Structure
2D structure of Fmoc-D-Val-Cit-PAB
CAS: 1350456-65-3
CID: 58021055
Formula: C33H39N5O6
MW: 601.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight601.7
XLogP33.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass601.29003398
Monoisotopic Mass601.29003398
Topological Polar Surface Area172 Ų
Heavy Atom Count44
Formal Charge0
Complexity948
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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