N-[(1S)-1-{[(1S)-1-{[(5S,8S,15S,18R,23R,26S,32S,35S,38S)-35-benzyl-18-carbamoyl-26-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-32-(1H-imidazol-4-ylmethyl)-4,22,22-trimethyl-5-(2-methylpropyl)-3,6,9,10,16,24,27,30,33,36,42-undecaoxo-20,21-dithia-1,4,7,11,17,25,28,31,34,37-decaazatricyclo[36.3.1.0^{11,15}]dotetracontan-23-yl]carbamoyl}-2-phenylethyl]carbamoyl}-4-carbamimidamidobutyl]-N'-{2-[({[(1S)-1-{[(1S)-1-{[(5S,8S,15S,18R,23R,26S,32S,35S,38S)-35-benzyl-18-carbamoyl-26-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-32-(1H-imidazol-4-ylmethyl)-4,22,22-trimethyl-5-(2-methylpropyl)-3,6,9,10,16,24,27,30,33,36,42-undecaoxo-20,21-dithia-1,4,7,11,17,25,28,31,34,37-decaazatricyclo[36.3.1.0^{11,15}]dotetracontan-23-yl]carbamoyl}-2-phenylethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}methyl)(methyl)amino]ethyl}butanediamide

ID: ALA1090278

Max Phase: Preclinical

Molecular Formula: C155H214N40O35S4

Molecular Weight: 3325.93

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)CCC(=O)NCCN(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)N[C@H]3CCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)C(=O)N4CCC[C@H]4C(=O)N[C@H](C(N)=O)CSSC2(C)C)C3=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)N[C@H]2CCCN(CC(=O)N1C)C2=O

Standard InChI: InChI=1S/C155H214N40O35S4/c1-85(2)64-115-142(221)177-103(66-93-46-50-97(198)51-47-93)126(207)150(229)194-61-30-44-113(194)140(219)183-111(130(156)209)81-231-233-154(7,8)128(146(225)185-124(87(5)196)144(223)167-76-119(202)173-109(72-95-74-162-83-169-95)136(215)181-105(68-89-32-18-14-19-33-89)134(213)175-101-42-28-59-192(148(101)227)79-122(205)190(115)12)187-138(217)107(70-91-36-22-16-23-37-91)179-132(211)99(40-26-56-165-152(158)159)171-118(201)55-54-117(200)164-58-63-189(11)78-121(204)172-100(41-27-57-166-153(160)161)133(212)180-108(71-92-38-24-17-25-39-92)139(218)188-129-147(226)186-125(88(6)197)145(224)168-77-120(203)174-110(73-96-75-163-84-170-96)137(216)182-106(69-90-34-20-15-21-35-90)135(214)176-102-43-29-60-193(149(102)228)80-123(206)191(13)116(65-86(3)4)143(222)178-104(67-94-48-52-98(199)53-49-94)127(208)151(230)195-62-31-45-114(195)141(220)184-112(131(157)210)82-232-234-155(129,9)10/h14-25,32-39,46-53,74-75,83-88,99-116,124-125,128-129,196-199H,26-31,40-45,54-73,76-82H2,1-13H3,(H2,156,209)(H2,157,210)(H,162,169)(H,163,170)(H,164,200)(H,167,223)(H,168,224)(H,171,201)(H,172,204)(H,173,202)(H,174,203)(H,175,213)(H,176,214)(H,177,221)(H,178,222)(H,179,211)(H,180,212)(H,181,215)(H,182,216)(H,183,219)(H,184,220)(H,185,225)(H,186,226)(H,187,217)(H,188,218)(H4,158,159,165)(H4,160,161,166)/t87-,88-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,124+,125+,128-,129-/m1/s1

Standard InChI Key: JEIMZUGCWUMMDE-IOHXCNKMSA-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: 3325.93	Molecular Weight (Monoisotopic): 3323.5078	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)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source