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APL-1092

CAT: 0013-GTR19240472-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19240472-02Size:50 mg
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Description
APL-1092 (Mal-Exo-EEVC-Exatecan) is a drug-linker conjugate designed for constructing antibody-drug conjugates (ADCs) . It incorporates the potent topoisomerase I inhibitor Exatecan, enabling targeted delivery for cancer research. This conjugate is applied in both in vitro cytotoxicity assays and in vivo efficacy studies of ADC candidates.
CAS Number
2921735-91-1
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
N (C (OC (C (NCCCCCN1C (=O) C=CC1=O) =O) C2=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=C2) =O) [C@@H]3C4=C5C (C=6N (C5) C (=O) C7=C (C6) [C@] (CC) (O) C (=O) OC7) =NC=8C4=C (CC3) C (C) =C (F) C8
Molecular Formula
C65H77FN12O19
Molecular Weight
1349.37
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-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-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 Number2921735-91-1
PubChem CID176419278
IUPAC Name(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-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 FormulaC65H77FN12O19
Molecular Weight1349.4
XLogP-0.4
Topological Polar Surface Area460
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count21
Rotatable Bond Count32
Heavy Atom Count97
Formal Charge0
Complexity3150
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)OC(C7=CC=C(C=C7)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)NCCCCCN8C(=O)C=CC8=O)O
InChI
InChI=1S/C65H77FN12O19/c1-6-65(95)39-27-46-54-37(29-78(46)61(91)38(39)30-96-62(65)92)52-41(17-16-36-32(4)40(66)28-45(72-54)51(36)52)75-64(94)97-55(60(90)68-24-8-7-9-26-77-47(80)20-21-48(77)81)34-12-14-35(15-13-34)71-56(86)42(11-10-25-69-63(67)93)74-59(89)53(31(2)3)76-58(88)44(19-23-50(84)85)73-57(87)43(70-33(5)79)18-22-49(82)83/h12-15,20-21,27-28,31,41-44,53,55,95H,6-11,16-19,22-26,29-30H2,1-5H3,(H,68,90)(H,70,79)(H,71,86)(H,73,87)(H,74,89)(H,75,94)(H,76,88)(H,82,83)(H,84,85)(H3,67,69,93)/t41-,42-,43-,44-,53-,55?,65-/m0/s1
InChIKey
RNOMIXKVFJKKIV-UBDQZUTGSA-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-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]-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: 2921735-91-1
CID: 176419278
Formula: C65H77FN12O19
MW: 1349.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1349.4
XLogP3-0.4
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count21
Rotatable Bond Count32
Exact Mass1348.54119644
Monoisotopic Mass1348.54119644
Topological Polar Surface Area460 Ų
Heavy Atom Count97
Formal Charge0
Complexity3150
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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