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2D Structure
Also known as: Nuzefatide pevedotin, Cit3dos0dw, Nuzefatide pevedotin [inn]
Molecular Formula
C201H315N53O52S3
Molecular Weight
4402  g/mol
InChI Key
YZUGAHYDHBVJAU-LOXUOWRQSA-N
FDA UNII
CIT3DOS0DW

Nuzefatide Pevedotin is a bicyclic peptide targeting Ephrin receptor A2 (EphA2) and conjugated, through an inert sarcosine spacer chain and a valine-citrulline cleavable linker, to the cytotoxic agent monomethyl auristatin E (MMAE), an auristatin derivative and a potent inhibitor of microtubule polymerization, with potential antineoplastic activity. Upon administration, nuzefatide pevedotin targets and binds to EphA2-expressing tumor cells. After internalization and enzymatic cleavage of the immunoconjugate within the tumor cell cytosol, free MMAE binds to tubulin and inhibits its polymerization, which may result in G2/M phase arrest and tumor cell apoptosis. The cell-surface receptor EphA2, a member of the ephrin family of receptor tyrosine kinases (RTKs) involved in mammalian development, is overexpressed by a variety of different cancer cell types. EphA2 expression is associated with poor prognosis.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S)-4-[[(9R,13R,15S,18S,21S,24S,30S,33S,36R,39S,42S,48S,51R,54S,57S,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,20,23,26,32,35,38,41,44,50,53,56,59,66-heptadecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-3-[[(2S)-6-carbamimidamido-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
2.1.2 InChI
InChI=1S/C201H315N53O52S3/c1-34-117(16)172(147(304-32)88-156(264)251-73-46-56-143(251)174(305-33)118(17)176(280)217-119(18)173(278)122-49-36-35-37-50-122)246(30)197(301)170(115(12)13)235-193(297)171(116(14)15)247(31)201(303)306-102-121-61-63-124(64-62-121)218-178(282)131(55-45-71-213-200(208)302)221-191(295)168(113(8)9)233-150(258)60-44-59-149(257)210-72-65-152(260)237(21)93-158(266)239(23)95-160(268)241(25)97-162(270)243(27)99-164(272)245(29)101-165(273)244(28)100-163(271)242(26)98-161(269)240(24)96-159(267)238(22)94-157(265)236(20)92-151(259)216-120(19)177(281)219-129(53-40-42-69-211-198(204)205)179(283)224-136(86-166(274)275)185(289)232-142-105-309-78-68-155(263)250-108-248-107-249(109-250)154(262)67-77-308-104-141(231-182(286)133(80-111(4)5)225-188(292)144-57-48-75-253(144)195(299)139(85-148(202)256)229-192(296)169(114(10)11)234-186(290)134(81-112(6)7)226-190(294)146-84-126(255)91-254(146)196(142)300)187(291)222-132(79-110(2)3)181(285)228-138(83-125-90-209-106-215-125)194(298)252-74-47-58-145(252)189(293)227-137(87-167(276)277)184(288)223-135(82-123-89-214-128-52-39-38-51-127(123)128)183(287)220-130(54-41-43-70-212-199(206)207)180(284)230-140(175(203)279)103-307-76-66-153(248)261/h35-39,49-52,61-64,89-90,106,110-120,126,129-147,168-174,214,255,278H,34,40-48,53-60,65-88,91-105,107-109H2,1-33H3,(H2,202,256)(H2,203,279)(H,209,215)(H,210,257)(H,216,259)(H,217,280)(H,218,282)(H,219,281)(H,220,287)(H,221,295)(H,222,291)(H,223,288)(H,224,283)(H,225,292)(H,226,294)(H,227,293)(H,228,285)(H,229,296)(H,230,284)(H,231,286)(H,232,289)(H,233,258)(H,234,290)(H,235,297)(H,274,275)(H,276,277)(H4,204,205,211)(H4,206,207,212)(H3,208,213,302)/t117-,118+,119+,120-,126+,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145-,146-,147+,168-,169-,170-,171-,172-,173+,174+/m0/s1
2.1.3 InChI Key
YZUGAHYDHBVJAU-LOXUOWRQSA-N
2.2 Other Identifiers
2.2.1 UNII
CIT3DOS0DW
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Nuzefatide Pevedotin

2. Cit3dos0dw

3. Nuzefatide Pevedotin [inn]

2.4 Create Date
2026-03-05
3 Chemical and Physical Properties
Molecular Weight 4402 g/mol
Molecular Formula C201H315N53O52S3
XLogP3-5.4
Hydrogen Bond Donor Count37
Hydrogen Bond Acceptor Count58
Rotatable Bond Count97
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area1530
Heavy Atom Count309
Formal Charge0
Complexity10900
Isotope Atom Count0
Defined Atom Stereocenter Count31
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1