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APL-1091

CAT: 0013-GTR19241043-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241043-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
APL-1091 is a maleimide-exatecan linker-MMAE conjugate designed for constructing antibody-drug conjugates (ADCs) . This cytotoxic payload-linker is utilized in ADC research for targeted delivery of the microtubule inhibitor MMAE in both in vitro and in vivo cancer models.
CAS Number
2921735-87-5
Field of Research
Metabolism Research
Smiles
[C@H] ([C@H] (C (N[C@@H] ([C@@H] (O) C1=CC=CC=C1) C) =O) C) (OC) [C@]2 (N (C (C[C@H] ([C@@H] (N (C ([C@@H] (NC ([C@@H] (N (C (OC (C (NCCCCCN3C (=O) C=CC3=O) =O) C4=CC=C (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@H] (CCC (O) =O) NC (C) =O) =O) CCC (O) =O) =O) C (C) C) =O) CCCNC (N) =O) =O) C=C4) =O) C) [C@@H] (C) C) =O) [C@@H] (C) C) =O) C) [C@H] (CC) C) OC) =O) CCC2) [H]
Molecular Formula
C80H122N14O22
Molecular Weight
1631.91
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CAS Number2921735-87-5
PubChem CID169684767
IUPAC Name(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC80H122N14O22
Molecular Weight1631.9
XLogP3
Topological Polar Surface Area509
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count22
Rotatable Bond Count50
Heavy Atom Count116
Formal Charge0
Complexity3350
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C)C(=O)NCCCCCN4C(=O)C=CC4=O
InChI
InChI=1S/C80H122N14O22/c1-16-47(8)67(58(114-14)43-61(98)93-42-24-28-57(93)69(115-15)48(9)71(104)84-49(10)68(103)51-25-19-17-20-26-51)91(12)78(111)65(45(4)5)90-76(109)66(46(6)7)92(13)80(113)116-70(77(110)82-39-21-18-22-41-94-59(96)35-36-60(94)97)52-29-31-53(32-30-52)86-72(105)54(27-23-40-83-79(81)112)88-75(108)64(44(2)3)89-74(107)56(34-38-63(101)102)87-73(106)55(85-50(11)95)33-37-62(99)100/h17,19-20,25-26,29-32,35-36,44-49,54-58,64-70,103H,16,18,21-24,27-28,33-34,37-43H2,1-15H3,(H,82,110)(H,84,104)(H,85,95)(H,86,105)(H,87,106)(H,88,108)(H,89,107)(H,90,109)(H,99,100)(H,101,102)(H3,81,83,112)/t47-,48+,49+,54-,55-,56-,57-,58+,64-,65-,66-,67-,68+,69+,70?/m0/s1
InChIKey
LRKKSDKLZHLVAD-LZANPLFXSA-N
Chemical Structure
2D Structure
2D structure of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CAS: 2921735-87-5
CID: 169684767
Formula: C80H122N14O22
MW: 1631.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1631.9
XLogP33
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count22
Rotatable Bond Count50
Exact Mass1630.88581157
Monoisotopic Mass1630.88581157
Topological Polar Surface Area509 Ų
Heavy Atom Count116
Formal Charge0
Complexity3350
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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