N1-((S)-1-((S)-1-((3R,8R,11S,17S,20S,29S,32R,38aS)-17-((1H-imidazol-4-yl)methyl)-20-benzyl-3-carbamoyl-32-(4-hydroxybenzyl)-11-((R)-1-hydroxyethyl)-29-isobutyl-7,7,25,28-tetramethyl-1,9,12,15,18,21,24,27,30,33,34-undecaoxohexatriacontahydropyrrolo[2,1-g][1,2,5,8,12,15,18,21,24,27,30,33]dithiadecaazacyclohexatriacontin-8-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-5-guanidino-1-oxopentan-2-yl)-N4-(2-((2-((S)-1-((S)-1-((3R,8R,11S,17S,20S,29S,32S,38aS)-17-((1H-imidazol-4-yl)methyl)-20-benzyl-3-carbamoyl-32-(4-hydroxybenzyl)-11-((R)-1-hydroxyethyl)-29-isobutyl-7,7,25,28-tetramethyl-1,9,12,15,18,21,24,27,30,33,34-undecaoxohexatriacontahydropyrrolo[2,1-g][1,2,5,8,12,15,18,21,24,27,30,33]dithiadecaazacyclohexatriacontin-8-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-2-oxoethyl)(methyl)amino)ethyl)succinamide

ID: ALA2304309

Chembl Id: CHEMBL2304309

PubChem CID: 46883970

Max Phase: Preclinical

Molecular Formula: C151H210N40O35S4

Molecular Weight: 3273.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C)CCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C

Standard InChI:  InChI=1S/C151H210N40O35S4/c1-83(2)60-111-140(219)173-99(62-91-44-48-95(194)49-45-91)124(205)146(225)190-57-30-42-109(190)138(217)179-107(128(152)207)79-227-229-150(7,8)126(144(223)181-122(85(5)192)142(221)163-72-115(198)171-105(68-93-70-158-81-167-93)134(213)175-101(64-87-32-20-16-21-33-87)130(209)165-74-118(201)186(12)77-120(203)188(111)14)183-136(215)103(66-89-36-24-18-25-37-89)177-132(211)97(40-28-54-161-148(154)155)169-114(197)53-52-113(196)160-56-59-185(11)76-117(200)170-98(41-29-55-162-149(156)157)133(212)178-104(67-90-38-26-19-27-39-90)137(216)184-127-145(224)182-123(86(6)193)143(222)164-73-116(199)172-106(69-94-71-159-82-168-94)135(214)176-102(65-88-34-22-17-23-35-88)131(210)166-75-119(202)187(13)78-121(204)189(15)112(61-84(3)4)141(220)174-100(63-92-46-50-96(195)51-47-92)125(206)147(226)191-58-31-43-110(191)139(218)180-108(129(153)208)80-228-230-151(127,9)10/h16-27,32-39,44-51,70-71,81-86,97-112,122-123,126-127,192-195H,28-31,40-43,52-69,72-80H2,1-15H3,(H2,152,207)(H2,153,208)(H,158,167)(H,159,168)(H,160,196)(H,163,221)(H,164,222)(H,165,209)(H,166,210)(H,169,197)(H,170,200)(H,171,198)(H,172,199)(H,173,219)(H,174,220)(H,175,213)(H,176,214)(H,177,211)(H,178,212)(H,179,217)(H,180,218)(H,181,223)(H,182,224)(H,183,215)(H,184,216)(H4,154,155,161)(H4,156,157,162)/t85-,86-,97+,98+,99-,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,122+,123+,126-,127-/m1/s1

Standard InChI Key:  UAGKVIDRFRKEDI-XIVIGCOOSA-N

Alternative Forms

1. Parent:

   

   ALA2304309

   N'-[(2S)-1-[[(2S)-1-[[(4R,7S,16S,19S,25S,28R,33R,36S)-16-benzyl-33-carbamoyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11,29,29-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,35-undecaoxo-30,31-dithia-1,5

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: 3273.85

Molecular Weight (Monoisotopic): 3271.4765

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References

1. McDonnell KA, Low SC, Hoehn T, Donnelly R, Palmieri H, Fraley C, Sakorafas P, Mezo AR..  (2010)  Synthesis and structure-activity relationships of dimeric peptide antagonists of the human immunoglobulin G-human neonatal Fc receptor (IgG-FcRn) interaction.,  53  (4): [PMID:20092334] [10.1021/jm901128z]

Source

Source(1):

• Scientific Literature