(2S,3S,4S,5R,6S)-6-(4-(1-(2,4-bis((5S,8S,11S,12R)-11-sec-butyl-12-(2-((S)-2-((1R,2R)-3-((1S,2R)-1-hydroxy-1-phenylpropan-2-ylamino)-1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl)-2-oxoethyl)-5,8-diisopropyl-4,10-dimethyl-3,6,9-trioxo-2,13-dioxa-4,7,10-triazatetradecyl)phenylcarbamoyloxy)-2-(1-(39-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-34-oxo-3,6,9,12,15,18,21,24,27,30-decaoxa-33-azanonatriacontyl)-1H-1,2,3-triazol-4-yl)ethyl)-2-nitrophenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

ID: ALA4556240

Chembl Id: CHEMBL4556240

PubChem CID: 155556718

Max Phase: Preclinical

Molecular Formula: C137H213N17O42

Molecular Weight: 2770.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)OC(Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN3C(=O)C=CC3=O)nn2)c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c([N+](=O)[O-])c2)c(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)C(C)C)C(C)C)c1)C(C)C

Standard InChI:  InChI=1S/C137H213N17O42/c1-25-88(11)117(106(178-21)79-111(158)151-53-36-42-101(151)124(180-23)90(13)127(165)139-92(15)119(160)95-38-30-27-31-39-95)146(17)131(169)113(84(3)4)142-129(167)115(86(7)8)148(19)136(174)192-82-94-45-47-100(98(76-94)83-193-137(175)149(20)116(87(9)10)130(168)143-114(85(5)6)132(170)147(18)118(89(12)26-2)107(179-22)80-112(159)152-54-37-43-102(152)125(181-24)91(14)128(166)140-93(16)120(161)96-40-32-28-33-41-96)141-135(173)195-105(97-46-48-104(103(77-97)154(176)177)194-134-123(164)121(162)122(163)126(196-134)133(171)172)78-99-81-150(145-144-99)55-57-183-59-61-185-63-65-187-67-69-189-71-73-191-75-74-190-72-70-188-68-66-186-64-62-184-60-58-182-56-51-138-108(155)44-34-29-35-52-153-109(156)49-50-110(153)157/h27-28,30-33,38-41,45-50,76-77,81,84-93,101-102,105-107,113-126,134,160-164H,25-26,29,34-37,42-44,51-75,78-80,82-83H2,1-24H3,(H,138,155)(H,139,165)(H,140,166)(H,141,173)(H,142,167)(H,143,168)(H,171,172)/t88-,89-,90+,91+,92+,93+,101-,102-,105?,106+,107+,113-,114-,115-,116-,117-,118-,119+,120+,121-,122-,123+,124+,125+,126-,134+/m0/s1

Standard InChI Key:  VWVZAJNBVGZIEZ-VUCDEPOTSA-N

Alternative Forms

1. Parent:

   

   ALA4556240

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2770.29

Molecular Weight (Monoisotopic): 2768.5054

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References

1. Renoux B, Fangous L, Hötten C, Péraudeau E, Eddhif B, Poinot P, Clarhaut J, Papot S..  (2018)  A β-glucuronidase-responsive albumin-binding prodrug programmed for the double release of monomethyl auristatin E.,  9  (12): [PMID:30746064] [10.1039/C8MD00466H]

Source

Source(1):

• Scientific Literature