2-(2-{[3-(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}propanamido)propyl]({3-[3-(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}propanamido)propanamido]propyl})amino}acetamido)acetic acid

ID: ALA1090274

Max Phase: Preclinical

Molecular Formula: C196H277N53O53S2

Molecular Weight: 4287.82

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)NCCC(=O)NCCCN(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)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/C196H277N53O53S2/c1-110(2)80-144-190(297)230-128(82-118-49-53-122(252)54-50-118)170(277)194(301)248-76-30-47-142(248)188(295)228-124(178(285)235-136(90-147(198)255)176(283)219-100-163(271)246-74-28-45-140(246)172(200)279)42-23-25-64-208-154(262)92-138(186(293)239-168(112(5)250)192(299)215-96-156(264)224-134(88-120-94-204-108-221-120)184(291)232-130(84-114-34-15-11-16-35-114)174(281)217-98-161(269)241(7)104-165(273)243(144)9)237-182(289)132(86-116-38-19-13-20-39-116)226-160(268)107-304-79-63-153(261)212-71-61-151(259)210-69-59-149(257)206-67-32-72-245(103-158(266)214-102-167(275)276)73-33-68-207-150(258)60-70-211-152(260)62-78-303-106-159(267)223-127(57-58-146(197)254)181(288)227-126(44-27-66-213-196(202)203)180(287)234-133(87-117-40-21-14-22-41-117)183(290)238-139-93-155(263)209-65-26-24-43-125(179(286)236-137(91-148(199)256)177(284)220-101-164(272)247-75-29-46-141(247)173(201)280)229-189(296)143-48-31-77-249(143)195(302)171(278)129(83-119-51-55-123(253)56-52-119)231-191(298)145(81-111(3)4)244(10)166(274)105-242(8)162(270)99-218-175(282)131(85-115-36-17-12-18-37-115)233-185(292)135(89-121-95-205-109-222-121)225-157(265)97-216-193(300)169(113(6)251)240-187(139)294/h11-22,34-41,49-56,94-95,108-113,124-145,168-169,250-253H,23-33,42-48,57-93,96-107H2,1-10H3,(H2,197,254)(H2,198,255)(H2,199,256)(H2,200,279)(H2,201,280)(H,204,221)(H,205,222)(H,206,257)(H,207,258)(H,208,262)(H,209,263)(H,210,259)(H,211,260)(H,212,261)(H,214,266)(H,215,299)(H,216,300)(H,217,281)(H,218,282)(H,219,283)(H,220,284)(H,223,267)(H,224,264)(H,225,265)(H,226,268)(H,227,288)(H,228,295)(H,229,296)(H,230,297)(H,231,298)(H,232,291)(H,233,292)(H,234,287)(H,235,285)(H,236,286)(H,237,289)(H,238,290)(H,239,293)(H,240,294)(H,275,276)(H4,202,203,213)/t112-,113-,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,168+,169+/m1/s1

Standard InChI Key: BBJSUWWFBXTQQF-MGSQAVGYSA-N

Molfile:

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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: 4287.82	Molecular Weight (Monoisotopic): 4285.0051	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