(R,S,S,3R,3'R,8R,8'R,11S,11'S,17S,17'S,20S,20'S,29S,29'S,32S,32'S,38aS,38a'S)-N,N'-(2,2'-(2,2'-azanediylbis(ethane-2,1-diyl)bis(azanediyl))bis(2-oxoethane-2,1-diyl))bis(17-((1H-imidazol-4-yl)methyl)-8-((S)-2-((S)-2-amino-5-guanidinopentanamido)-3-phenylpropanamido)-20-benzyl-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]dithiadecaazacyclohexatriacontine-3-carboxamide)

ID: ALA1090968

Chembl Id: CHEMBL1090968

Max Phase: Preclinical

Molecular Formula: C150H211N41O34S4

Molecular Weight: 3260.86

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(=O)NCC(=O)NCCNCCNC(=O)CNC(=O)[C@@H]2CSSC(C)(C)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CCCNC(=N)N)C(=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)N2)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCNC(=N)N)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/C150H211N41O34S4/c1-83(2)59-111-139(218)174-99(61-91-43-47-95(194)48-44-91)123(204)145(224)190-57-29-41-109(190)137(216)180-107(79-226-228-149(7,8)125(184-135(214)103(65-89-35-23-17-24-36-89)176-127(206)97(151)39-27-51-162-147(153)154)143(222)182-121(85(5)192)141(220)166-73-115(198)172-105(67-93-69-158-81-170-93)133(212)178-101(63-87-31-19-15-20-32-87)129(208)168-75-117(200)186(11)77-119(202)188(111)13)131(210)164-71-113(196)160-55-53-157-54-56-161-114(197)72-165-132(211)108-80-227-229-150(9,10)126(185-136(215)104(66-90-37-25-18-26-38-90)177-128(207)98(152)40-28-52-163-148(155)156)144(223)183-122(86(6)193)142(221)167-74-116(199)173-106(68-94-70-159-82-171-94)134(213)179-102(64-88-33-21-16-22-34-88)130(209)169-76-118(201)187(12)78-120(203)189(14)112(60-84(3)4)140(219)175-100(62-92-45-49-96(195)50-46-92)124(205)146(225)191-58-30-42-110(191)138(217)181-108/h15-26,31-38,43-50,69-70,81-86,97-112,121-122,125-126,157,192-195H,27-30,39-42,51-68,71-80,151-152H2,1-14H3,(H,158,170)(H,159,171)(H,160,196)(H,161,197)(H,164,210)(H,165,211)(H,166,220)(H,167,221)(H,168,208)(H,169,209)(H,172,198)(H,173,199)(H,174,218)(H,175,219)(H,176,206)(H,177,207)(H,178,212)(H,179,213)(H,180,216)(H,181,217)(H,182,222)(H,183,223)(H,184,214)(H,185,215)(H4,153,154,162)(H4,155,156,163)/t85-,86-,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,121+,122+,125-,126-/m1/s1

Standard InChI Key:  GKCNAQLLJFDJQV-FSXZOGRCSA-N

Alternative Forms

1. Parent:

   

   ALA1090968

   ---

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: 3260.86

Molecular Weight (Monoisotopic): 3258.4925

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]

Source

Source(1):

• Scientific Literature