2-{2-[(3-{3-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3S,11S,14S,20S,23S,32S,35S,41aS)-23-benzyl-3-{[(1S)-2-carbamoyl-1-({2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl}carbamoyl)ethyl]carbamoyl}-14-[(1R)-1-hydroxyethyl]-35-[(4-hydroxyphenyl)methyl]-20-(1H-imidazol-4-ylmethyl)-28,31-dimethyl-32-(2-methylpropyl)-1,9,12,15,18,21,24,27,30,33,36,37-dodecaoxo-tetracontahydro-1H-pyrrolo[1,2-z]1,4,7,10,13,16,19,22,26,29,35-undecaazacyclononatriacontan-11-yl]carbamoyl}-2-phenylethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}methyl)sulfanyl]propanamido}propyl)(3-{3-[({[(1S)-1-{[(3S,11S,14S,20S,23S,32S,35S,41aS)-23-benzyl-3-{[(1S)-2-carbamoyl-1-({2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl}carbamoyl)ethyl]carbamoyl}-14-[(1R)-1-hydroxyethyl]-35-[(4-hydroxyphenyl)methyl]-20-(1H-imidazol-4-ylmethyl)-28,31-dimethyl-32-(2-methylpropyl)-1,9,12,15,18,21,24,27,30,33,36,37-dodecaoxo-tetracontahydro-1H-pyrrolo[1,2-z]1,4,7,10,13,16,19,22,26,29,35-undecaazacyclononatriacontan-11-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)sulfanyl]propanamido}propyl)amino]acetamido}acetic acid

ID: ALA1089952

Max Phase: Preclinical

Molecular Formula: C187H262N50O50S2

Molecular Weight: 4074.59

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)NCCCN(CCCNC(=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)CC(=O)NCC(=O)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/C187H262N50O50S2/c1-104(2)74-138-181(282)218-122(76-112-49-53-116(240)54-50-112)161(262)185(286)236-70-30-47-136(236)179(280)216-118(169(270)223-130(84-141(189)243)167(268)207-94-154(256)234-68-28-45-134(234)163(191)264)42-23-25-61-199-145(247)86-132(177(278)227-159(106(5)238)183(284)203-90-147(249)212-128(82-114-88-195-102-209-114)175(276)220-124(78-108-34-15-11-16-35-108)165(266)205-92-152(254)229(7)98-156(258)231(138)9)225-173(274)126(80-110-38-19-13-20-39-110)214-151(253)101-289-73-60-144(246)198-65-33-67-233(97-149(251)202-96-158(260)261)66-32-64-197-143(245)59-72-288-100-150(252)211-121(57-58-140(188)242)172(273)215-120(44-27-63-201-187(193)194)171(272)222-127(81-111-40-21-14-22-41-111)174(275)226-133-87-146(248)200-62-26-24-43-119(170(271)224-131(85-142(190)244)168(269)208-95-155(257)235-69-29-46-135(235)164(192)265)217-180(281)137-48-31-71-237(137)186(287)162(263)123(77-113-51-55-117(241)56-52-113)219-182(283)139(75-105(3)4)232(10)157(259)99-230(8)153(255)93-206-166(267)125(79-109-36-17-12-18-37-109)221-176(277)129(83-115-89-196-103-210-115)213-148(250)91-204-184(285)160(107(6)239)228-178(133)279/h11-22,34-41,49-56,88-89,102-107,118-139,159-160,238-241H,23-33,42-48,57-87,90-101H2,1-10H3,(H2,188,242)(H2,189,243)(H2,190,244)(H2,191,264)(H2,192,265)(H,195,209)(H,196,210)(H,197,245)(H,198,246)(H,199,247)(H,200,248)(H,202,251)(H,203,284)(H,204,285)(H,205,266)(H,206,267)(H,207,268)(H,208,269)(H,211,252)(H,212,249)(H,213,250)(H,214,253)(H,215,273)(H,216,280)(H,217,281)(H,218,282)(H,219,283)(H,220,276)(H,221,277)(H,222,272)(H,223,270)(H,224,271)(H,225,274)(H,226,275)(H,227,278)(H,228,279)(H,260,261)(H4,193,194,201)/t106-,107-,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,159+,160+/m1/s1

Standard InChI Key: KDMOSSJUYPQAQO-WXMHCLMHSA-N

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119284  1  0
284121  1  0
232296  1  0
296233  1  0
274  1  1  0
274 69  1  0
233297  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: 4074.59	Molecular Weight (Monoisotopic): 4071.8937	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