(S)-N1-((S)-1-((S)-1-((3S,11S,14S,20S,23S,32S,35S,41aS)-20-((1H-imidazol-4-yl)methyl)-3-((S)-4-amino-1-(2-((S)-2-carbamoylpyrrolidin-1-yl)-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-23-benzyl-35-(4-hydroxybenzyl)-14-((R)-1-hydroxyethyl)-32-isobutyl-28,31-dimethyl-1,9,12,15,18,21,24,27,30,33,36,37-dodecaoxotetracontahydro-1H-pyrrolo[1,2-z][1,4,7,10,13,16,19,22,26,29,35]undecaazacyclononatriacontin-11-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-5-guanidino-1-oxopentan-2-yl)-2-((S)-1-((3S,11S,14S,20S,23S,32S,35S,41aS)-20-((1H-imidazol-4-yl)methyl)-3-((S)-4-amino-1-(2-((S)-2-carbamoylpyrrolidin-1-yl)-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-23-benzyl-35-(4-hydroxybenzyl)-14-((R)-1-hydroxyethyl)-32-isobutyl-28,31-dimethyl-1,9,12,15,18,21,24,27,30,33,36,37-dodecaoxotetracontahydro-1H-pyrrolo[1,2-z][1,4,7,10,13,16,19,22,26,29,35]undecaazacyclononatriacontin-11-ylamino)-2-benzyl-18-methyl-1,4,9,13,23,27-hexaoxo-6,30-dithia-3,10,14,18,22,26-hexaazadotriacontanamido)pentanediamide

ID: ALA1090273

Max Phase: Preclinical

Molecular Formula: C190H269N51O49S2

Molecular Weight: 4115.68

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

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(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCC(=O)NCCC(=O)NCCCN(C)CCCNC(=O)CCNC(=O)CCSCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3CCC[C@H]3C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC2=O)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/C190H269N51O49S2/c1-107(2)79-141-184(285)222-125(81-115-50-54-119(244)55-51-115)164(265)188(289)240-75-31-48-139(240)182(283)220-121(172(273)227-133(89-144(192)247)170(271)211-99-158(261)238-73-29-46-137(238)166(194)267)43-24-26-64-202-150(253)91-135(180(281)231-162(109(5)242)186(287)207-95-152(255)216-131(87-117-93-198-105-213-117)178(279)224-127(83-111-35-16-12-17-36-111)168(269)209-97-156(259)234(8)101-160(263)236(141)10)229-176(277)129(85-113-39-20-14-21-40-113)218-155(258)104-292-78-63-149(252)205-70-61-147(250)201-68-34-72-233(7)71-33-67-200-146(249)60-69-204-148(251)62-77-291-103-154(257)215-124(58-59-143(191)246)175(276)219-123(45-28-66-206-190(196)197)174(275)226-130(86-114-41-22-15-23-42-114)177(278)230-136-92-151(254)203-65-27-25-44-122(173(274)228-134(90-145(193)248)171(272)212-100-159(262)239-74-30-47-138(239)167(195)268)221-183(284)140-49-32-76-241(140)189(290)165(266)126(82-116-52-56-120(245)57-53-116)223-185(286)142(80-108(3)4)237(11)161(264)102-235(9)157(260)98-210-169(270)128(84-112-37-18-13-19-38-112)225-179(280)132(88-118-94-199-106-214-118)217-153(256)96-208-187(288)163(110(6)243)232-181(136)282/h12-23,35-42,50-57,93-94,105-110,121-142,162-163,242-245H,24-34,43-49,58-92,95-104H2,1-11H3,(H2,191,246)(H2,192,247)(H2,193,248)(H2,194,267)(H2,195,268)(H,198,213)(H,199,214)(H,200,249)(H,201,250)(H,202,253)(H,203,254)(H,204,251)(H,205,252)(H,207,287)(H,208,288)(H,209,269)(H,210,270)(H,211,271)(H,212,272)(H,215,257)(H,216,255)(H,217,256)(H,218,258)(H,219,276)(H,220,283)(H,221,284)(H,222,285)(H,223,286)(H,224,279)(H,225,280)(H,226,275)(H,227,273)(H,228,274)(H,229,277)(H,230,278)(H,231,281)(H,232,282)(H4,196,197,206)/t109-,110-,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,162+,163+/m1/s1

Standard InChI Key: HTNXRINFIAYTFL-LNCVCUNLSA-N

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286 66  1  0
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238298  1  0
298245  1  0
242299  1  0
299243  1  0
117291  1  0
243300  1  0
M  END

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

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: 4115.68	Molecular Weight (Monoisotopic): 4112.9567	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

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]
2. McDonnell, Kevin A KA and 7 more authors. 2010-02-25 Synthesis and structure-activity relationships of dimeric peptide antagonists of the human immunoglobulin G-human neonatal Fc receptor (IgG-FcRn) interaction. [PMID:20092334]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source