(S)-N1,N4-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)-2-methylsuccinamide

ID: ALA1090638

Chembl Id: CHEMBL1090638

Max Phase: Preclinical

Molecular Formula: C147H202N38O34S4

Molecular Weight: 3173.73

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)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](C)C(=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/C147H202N38O34S4/c1-79(2)56-108-136(212)168-96(59-88-44-48-92(188)49-45-88)119(197)142(218)184-54-30-42-106(184)134(210)174-104(123(148)199)75-220-222-146(8,9)121(140(216)176-117(82(6)186)138(214)158-69-111(191)165-102(65-90-67-154-77-162-90)130(206)170-98(61-84-32-20-16-21-33-84)126(202)160-71-113(193)180(12)73-115(195)182(108)14)178-132(208)100(63-86-36-24-18-25-37-86)172-128(204)94(40-28-52-156-144(150)151)164-110(190)58-81(5)125(201)167-95(41-29-53-157-145(152)153)129(205)173-101(64-87-38-26-19-27-39-87)133(209)179-122-141(217)177-118(83(7)187)139(215)159-70-112(192)166-103(66-91-68-155-78-163-91)131(207)171-99(62-85-34-22-17-23-35-85)127(203)161-72-114(194)181(13)74-116(196)183(15)109(57-80(3)4)137(213)169-97(60-89-46-50-93(189)51-47-89)120(198)143(219)185-55-31-43-107(185)135(211)175-105(124(149)200)76-221-223-147(122,10)11/h16-27,32-39,44-51,67-68,77-83,94-109,117-118,121-122,186-189H,28-31,40-43,52-66,69-76H2,1-15H3,(H2,148,199)(H2,149,200)(H,154,162)(H,155,163)(H,158,214)(H,159,215)(H,160,202)(H,161,203)(H,164,190)(H,165,191)(H,166,192)(H,167,201)(H,168,212)(H,169,213)(H,170,206)(H,171,207)(H,172,204)(H,173,205)(H,174,210)(H,175,211)(H,176,216)(H,177,217)(H,178,208)(H,179,209)(H4,150,151,156)(H4,152,153,157)/t81-,82+,83+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,117-,118-,121+,122+/m0/s1

Standard InChI Key:  VAIDAYMHHSPUQQ-YKLLJAJXSA-N

Alternative Forms

1. Parent:

   

   ALA1090638

   ---

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: 3173.73

Molecular Weight (Monoisotopic): 3171.4128

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