N1,N5-bis((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)-3,3-dimethylpentanediamide

ID: ALA1090637

Max Phase: Preclinical

Molecular Formula: C149H206N38O34S4

Molecular Weight: 3201.79

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(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(C)(C)CC(=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/C149H206N38O34S4/c1-81(2)57-109-137(214)170-97(59-89-45-49-93(190)50-46-89)121(200)143(220)186-55-31-43-107(186)135(212)176-105(125(150)202)77-222-224-148(9,10)123(141(218)178-119(83(5)188)139(216)160-71-113(194)168-103(65-91-69-156-79-164-91)131(208)172-99(61-85-33-21-17-22-34-85)127(204)162-73-115(196)182(13)75-117(198)184(109)15)180-133(210)101(63-87-37-25-19-26-38-87)174-129(206)95(41-29-53-158-145(152)153)166-111(192)67-147(7,8)68-112(193)167-96(42-30-54-159-146(154)155)130(207)175-102(64-88-39-27-20-28-40-88)134(211)181-124-142(219)179-120(84(6)189)140(217)161-72-114(195)169-104(66-92-70-157-80-165-92)132(209)173-100(62-86-35-23-18-24-36-86)128(205)163-74-116(197)183(14)76-118(199)185(16)110(58-82(3)4)138(215)171-98(60-90-47-51-94(191)52-48-90)122(201)144(221)187-56-32-44-108(187)136(213)177-106(126(151)203)78-223-225-149(124,11)12/h17-28,33-40,45-52,69-70,79-84,95-110,119-120,123-124,188-191H,29-32,41-44,53-68,71-78H2,1-16H3,(H2,150,202)(H2,151,203)(H,156,164)(H,157,165)(H,160,216)(H,161,217)(H,162,204)(H,163,205)(H,166,192)(H,167,193)(H,168,194)(H,169,195)(H,170,214)(H,171,215)(H,172,208)(H,173,209)(H,174,206)(H,175,207)(H,176,212)(H,177,213)(H,178,218)(H,179,219)(H,180,210)(H,181,211)(H4,152,153,158)(H4,154,155,159)/t83-,84-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,119+,120+,123-,124-/m1/s1

Standard InChI Key: SCSQJZGLKUSLQN-DDYKXYLHSA-N

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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: 3201.79	Molecular Weight (Monoisotopic): 3199.4441	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