N1-((S)-1-((S)-1-((3S,11S,14S,20S,23S,32S,35S,41aS)-20-((1H-imidazol-4-yl)methyl)-23-benzyl-3-carbamoyl-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)-N4-(2-((2-((S)-1-((S)-1-((3S,11S,14S,20S,23S,32S,35S,41aS)-20-((1H-imidazol-4-yl)methyl)-23-benzyl-3-carbamoyl-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-ylamino)-2-oxoethyl)(methyl)amino)ethyl)succinamide

ID: ALA1090280

Chembl Id: CHEMBL1090280

Max Phase: Preclinical

Molecular Formula: C155H216N42O37

Molecular Weight: 3259.69

Molecule Type: Small molecule

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)CCCCNC(=O)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]2CC(=O)NCCCC[C@@H](C(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/C155H216N42O37/c1-87(2)64-117-148(229)181-105(66-95-46-50-99(200)51-47-95)132(213)152(233)196-61-30-44-115(196)146(227)179-101(134(156)215)40-24-26-56-164-121(204)74-113(144(225)189-130(89(5)198)150(231)169-78-123(206)177-111(72-97-76-162-85-173-97)142(223)183-107(68-91-32-16-12-17-33-91)136(217)171-80-126(209)192(8)83-128(211)194(117)10)187-140(221)109(70-93-36-20-14-21-37-93)185-138(219)103(42-28-58-167-154(158)159)175-120(203)55-54-119(202)166-60-63-191(7)82-125(208)176-104(43-29-59-168-155(160)161)139(220)186-110(71-94-38-22-15-23-39-94)141(222)188-114-75-122(205)165-57-27-25-41-102(135(157)216)180-147(228)116-45-31-62-197(116)153(234)133(214)106(67-96-48-52-100(201)53-49-96)182-149(230)118(65-88(3)4)195(11)129(212)84-193(9)127(210)81-172-137(218)108(69-92-34-18-13-19-35-92)184-143(224)112(73-98-77-163-86-174-98)178-124(207)79-170-151(232)131(90(6)199)190-145(114)226/h12-23,32-39,46-53,76-77,85-90,101-118,130-131,198-201H,24-31,40-45,54-75,78-84H2,1-11H3,(H2,156,215)(H2,157,216)(H,162,173)(H,163,174)(H,164,204)(H,165,205)(H,166,202)(H,169,231)(H,170,232)(H,171,217)(H,172,218)(H,175,203)(H,176,208)(H,177,206)(H,178,207)(H,179,227)(H,180,228)(H,181,229)(H,182,230)(H,183,223)(H,184,224)(H,185,219)(H,186,220)(H,187,221)(H,188,222)(H,189,225)(H,190,226)(H4,158,159,167)(H4,160,161,168)/t89-,90-,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,130+,131+/m1/s1

Standard InChI Key:  YUSUJMUGYDVKGK-XLCKGBBFSA-N

Alternative Forms

1. Parent:

   

   ALA1090280

   ---

Molecule Features

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: 3259.69

Molecular Weight (Monoisotopic): 3257.6312

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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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]

Source

Source(1):

• Scientific Literature