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Val-Ala-PAB-SN38

CAT: 0931-T206058-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T206058-01Size:10 mg
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CAS Number
3025787-76-9
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
Val-Ala-PAB-SN38 is a drug-linker conjugate for ADCs, comprising the ADC linker Val-Ala-PAB and SN38. SN-38 is the active metabolite of irinotecan, which acts as an inhibitor of topoisomerase I (TopoisomeraseI) .
Smiles
O=C1N2C(C=3C(C2)=C(CC)C=4C(N3)=CC=C(O)C4)=CC5=C1COC(=O)[C@]5(OC(OCC6=CC=C(NC([C@@H](NC([C@H](C(C)C)N)=O)C)=O)C=C6)=O)CC
Molecular Formula
C38H41N5O9
Molecular Weight
711.76
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Val-Ala-PAB-SN38
CAS Number3025787-76-9
PubChem CID175987307
IUPAC Name[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate
Molecular FormulaC38H41N5O9
Molecular Weight711.8
XLogP3.3
Topological Polar Surface Area199
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count52
Formal Charge0
Complexity1490
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)OCC5=CC=C(C=C5)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N)C2=NC6=C1C=C(C=C6)O
InChI
InChI=1S/C38H41N5O9/c1-6-24-25-14-23(44)12-13-29(25)42-32-26(24)16-43-30(32)15-28-27(35(43)47)18-50-36(48)38(28,7-2)52-37(49)51-17-21-8-10-22(11-9-21)41-33(45)20(5)40-34(46)31(39)19(3)4/h8-15,19-20,31,44H,6-7,16-18,39H2,1-5H3,(H,40,46)(H,41,45)/t20-,31-,38-/m0/s1
InChIKey
RUIIKOODLMEDGD-PAOBLYARSA-N
Chemical Structure
2D Structure
2D structure of Val-Ala-PAB-SN38
CAS: 3025787-76-9
CID: 175987307
Formula: C38H41N5O9
MW: 711.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight711.8
XLogP33.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass711.29042790
Monoisotopic Mass711.29042790
Topological Polar Surface Area199 Ų
Heavy Atom Count52
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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