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TAM558

CAT: 0931-T77863-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T77863-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1802499-21-3
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
TAM558 is a payload molecule utilized in the synthesis of OMTX705, which is a humanized anti-fibroblast-activating protein (FAP) antibody conjugated to the cytolysin TAM470, exhibiting antitumor activity [1].
Smiles
[C@H](C[C@@H](N(C([C@@H](NC(=O)[C@@H]1N(C)CCCC1)[C@H](CC)C)=O)CCC)C(C)C)(OCCC)C2=NC(C(N[C@@H](CC3=CC=C(O)C=C3)C[C@@H](C(NNC(OCCOCCOCCOCCNC(OCC4=CC=C(NC([C@@H](NC([C@@H](NC(CCCCCN5C(=O)C=CC5=O)=O)[C@H](C)C)=O)CCCNC(N)=O)=O)C=C4)=O)=O)=O)C)=O)=CS2
Molecular Formula
C79H122N14O19S
Molecular Weight
1603.96
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamate
CAS Number1802499-21-3
PubChem CID118283862
IUPAC Name2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamate
Molecular FormulaC79H122N14O19S
Molecular Weight1604.0
XLogP6.9
Topological Polar Surface Area466
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count22
Rotatable Bond Count54
Heavy Atom Count113
Formal Charge0
Complexity2960
SMILES
CCCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)NNC(=O)OCCOCCOCCOCCNC(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O)OCCC)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]5CCCCN5C
InChI
InChI=1S/C79H122N14O19S/c1-11-35-92(76(103)69(53(8)13-3)88-73(101)62-21-16-18-36-91(62)10)63(51(4)5)48-64(110-38-12-2)75-86-61(50-113-75)72(100)84-58(47-55-25-29-59(94)30-26-55)46-54(9)70(98)89-90-79(106)111-45-44-109-43-42-108-41-40-107-39-34-82-78(105)112-49-56-23-27-57(28-24-56)83-71(99)60(20-19-33-81-77(80)104)85-74(102)68(52(6)7)87-65(95)22-15-14-17-37-93-66(96)31-32-67(93)97/h23-32,50-54,58,60,62-64,68-69,94H,11-22,33-49H2,1-10H3,(H,82,105)(H,83,99)(H,84,100)(H,85,102)(H,87,95)(H,88,101)(H,89,98)(H,90,106)(H3,80,81,104)/t53-,54-,58+,60-,62+,63+,64+,68-,69-/m0/s1
InChIKey
GJSOQVVIEZWQBH-FOJMMPRNSA-N
Chemical Structure
2D Structure
2D structure of 2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamate
CAS: 1802499-21-3
CID: 118283862
Formula: C79H122N14O19S
MW: 1604.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1604.0
XLogP36.9
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count22
Rotatable Bond Count54
Exact Mass1602.87313889
Monoisotopic Mass1602.87313889
Topological Polar Surface Area466 Ų
Heavy Atom Count113
Formal Charge0
Complexity2960
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-400687TAM558 intermediate-1

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