N1-((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-yl)-N4-((S)-6-((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-ylcarbamoyl)-1-amino-1-imino-22-methyl-8,12,16,20-tetraoxo-2,7,11,15,19,22-hexaazatetracosan-24-yl)succinamide

ID: ALA1090632

Chembl Id: CHEMBL1090632

Max Phase: Preclinical

Molecular Formula: C160H225N43O38S4

Molecular Weight: 3487.09

Molecule Type: Small molecule

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)CCNC(=O)CCNC(=O)CCNC(=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/C160H225N43O38S4/c1-89(2)66-117-149(234)185-105(68-97-44-48-101(206)49-45-97)133(220)155(240)202-63-30-42-115(202)147(232)191-113(137(161)222)85-242-244-159(7,8)135(153(238)193-131(91(5)204)151(236)175-78-124(213)183-111(74-99-76-167-87-179-99)143(228)187-107(70-93-32-20-16-21-33-93)139(224)177-80-127(216)198(12)83-129(218)200(117)14)195-145(230)109(72-95-36-24-18-25-37-95)189-141(226)103(40-28-57-173-157(163)164)181-122(211)53-52-119(208)172-62-65-197(11)82-126(215)171-60-55-121(210)169-59-54-120(209)170-61-56-123(212)182-104(41-29-58-174-158(165)166)142(227)190-110(73-96-38-26-19-27-39-96)146(231)196-136-154(239)194-132(92(6)205)152(237)176-79-125(214)184-112(75-100-77-168-88-180-100)144(229)188-108(71-94-34-22-17-23-35-94)140(225)178-81-128(217)199(13)84-130(219)201(15)118(67-90(3)4)150(235)186-106(69-98-46-50-102(207)51-47-98)134(221)156(241)203-64-31-43-116(203)148(233)192-114(138(162)223)86-243-245-160(136,9)10/h16-27,32-39,44-51,76-77,87-92,103-118,131-132,135-136,204-207H,28-31,40-43,52-75,78-86H2,1-15H3,(H2,161,222)(H2,162,223)(H,167,179)(H,168,180)(H,169,210)(H,170,209)(H,171,215)(H,172,208)(H,175,236)(H,176,237)(H,177,224)(H,178,225)(H,181,211)(H,182,212)(H,183,213)(H,184,214)(H,185,234)(H,186,235)(H,187,228)(H,188,229)(H,189,226)(H,190,227)(H,191,232)(H,192,233)(H,193,238)(H,194,239)(H,195,230)(H,196,231)(H4,163,164,173)(H4,165,166,174)/t91-,92-,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,131+,132+,135-,136-/m1/s1

Standard InChI Key:  CWOOKRFILFLASV-MTGNCUGXSA-N

Alternative Forms

1. Parent:

   

   ALA1090632

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3487.09

Molecular Weight (Monoisotopic): 3484.5879

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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