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ETN029

CAT: 0013-GTR19263039-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263039-02Size:50 mg
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Description
ETN029 is a ligand targeting DLL3. The 225Ac-labeled ETN029 exhibits dose-dependent cytotoxic effects on small cell lung cancer (SCLC), neuroendocrine prostate cancer (NEPC), and metastatic melanoma cells, and can induce H2AX phosphorylation. The 177Lu-labeled ETN029 has rapid tumor uptake, sustained retention, and a favorable tumor-to-renal distribution ratio. Therefore, ETN029 can be used for imaging and mechanism studies of tumors such as SCLC and NEPC.
CAS Number
3066864-32-9
Field of Research
Neuroscience, Protein Biochemistry, Stem Cell & Developmental Biology
Smiles
C ([C@@H] (C (=O) N1[C@H] (C (N) =O) CCC1) NC (=O) [C@H]2NC (=O) [C@H] (CC (O) =O) NC (=O) [C@H] (CCCCNC (CN3CCN (CC (O) =O) CCN (CC (O) =O) CCN (CC (O) =O) CC3) =O) NC (=O) [C@H] (CC4=CC5=C (C=C4) C=CC=C5) NC (=O) [C@H] (CC (N) =O) NC (=O) [C@H] (CC6CCN (CC (O) =O) CC6) NC (=O) [C@@H] (NC ([C@@H] (N (C ([C@@H] (NC ([C@H] (CC=7C=8C (NC7) =CC=CC8) NC (C) =O) =O) [C@@H] (C) O) =O) C) CC (C) (C) C) =O) CSCSC2) C=9C=%10C (NC9) =CC=CC%10
Molecular Formula
C101H140N22O26S2
Molecular Weight
2142.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

L-Prolinamide, N-acetyl-L-tryptophyl-L-threonyl-N,4-dimethyl-L-leucyl-S-(mercaptomethyl)-L-cysteinyl-3-[1-(carboxymethyl)-4-piperidinyl]-L-alanyl-L-asparaginyl-3-(2-naphthalenyl)-L-alanyl-N6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-L-lysyl-L-alpha-aspartyl-L-cysteinyl-L-tryptophyl-, cyclic (4-->10)-thioether
CAS Number3066864-32-9
PubChem CID176514754
IUPAC Name2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]-methylamino]-4,4-dimethylpentanoyl]amino]-17-(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-20-[[1-(carboxymethyl)piperidin-4-yl]methyl]-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-11-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid
Molecular FormulaC101H140N22O26S2
Molecular Weight2142.5
XLogP-10.3
Topological Polar Surface Area752
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count33
Rotatable Bond Count41
Heavy Atom Count151
Formal Charge0
Complexity4660
SMILES
C[C@H]([C@@H](C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N[C@H]1CSCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2CCN(CC2)CC(=O)O)CC(=O)N)CC3=CC4=CC=CC=C4C=C3)CCCCNC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N8CCC[C@H]8C(=O)N)NC(=O)[C@H](CC9=CNC1=CC=CC=C19)NC(=O)C)O
InChI
InChI=1S/C101H140N22O26S2/c1-58(124)88(116-95(144)73(107-59(2)125)43-64-48-105-68-20-11-9-18-66(64)68)100(149)117(6)80(47-101(3,4)5)98(147)115-78-56-151-57-150-55-77(97(146)113-76(99(148)123-29-15-23-79(123)89(103)138)44-65-49-106-69-21-12-10-19-67(65)69)114-94(143)75(46-83(128)129)112-90(139)70(22-13-14-28-104-82(127)50-119-32-34-120(52-85(132)133)36-38-122(54-87(136)137)39-37-121(35-33-119)53-86(134)135)108-91(140)72(42-61-24-25-62-16-7-8-17-63(62)40-61)109-93(142)74(45-81(102)126)111-92(141)71(110-96(78)145)41-60-26-30-118(31-27-60)51-84(130)131/h7-12,16-21,24-25,40,48-49,58,60,70-80,88,105-106,124H,13-15,22-23,26-39,41-47,50-57H2,1-6H3,(H2,102,126)(H2,103,138)(H,104,127)(H,107,125)(H,108,140)(H,109,142)(H,110,145)(H,111,141)(H,112,139)(H,113,146)(H,114,143)(H,115,147)(H,116,144)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)/t58-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,88+/m1/s1
InChIKey
YBIHAYCVELUNPG-IZEHOFEZSA-N
Chemical Structure
2D Structure
2D structure of L-Prolinamide, N-acetyl-L-tryptophyl-L-threonyl-N,4-dimethyl-L-leucyl-S-(mercaptomethyl)-L-cysteinyl-3-[1-(carboxymethyl)-4-piperidinyl]-L-alanyl-L-asparaginyl-3-(2-naphthalenyl)-L-alanyl-N6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-L-lysyl-L-alpha-aspartyl-L-cysteinyl-L-tryptophyl-, cyclic (4-->10)-thioether
CAS: 3066864-32-9
CID: 176514754
Formula: C101H140N22O26S2
MW: 2142.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2142.5
XLogP3-10.3
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count33
Rotatable Bond Count41
Exact Mass2141.9784098
Monoisotopic Mass2140.9750550
Topological Polar Surface Area752 Ų
Heavy Atom Count151
Formal Charge0
Complexity4660
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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