(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,41S,44S,47S,50S,53S,56S,59S,62S,65S,70S)-17-((1H-imidazol-5-yl)methyl)-8,26,59-tris(3-amino-3-oxopropyl)-70-carboxy-1-((S)-2-((6S,9S,12S,15S,21S,24S,27S,30S)-1,31-diamino-12,24-bis(3-amino-3-oxopropyl)-30-(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28,31-nonaoxo-2,8,11,14,17,20,23,26,29-nonaazahentriacontan-6-ylcarbamoyl)pyrrolidin-1-yl)-14,23,35-tris(3-guanidinopropyl)-2-(4-hydroxybenzyl)-5,50-bis((R)-1-hydroxyethyl)-29,53,62-tris(hydroxymethyl)-11,20,32,41,47,56,65-heptaisobutyl-44-isopropyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,72-tetracosaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,71-tricosaazahennonacontan-91-oic acid

ID: ALA4548390

Chembl Id: CHEMBL4548390

PubChem CID: 155554228

Max Phase: Preclinical

Molecular Formula: C186H313N53O54

Molecular Weight: 4155.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C186H313N53O54/c1-93(2)75-122(227-176(286)146(100(15)16)233-169(279)128(81-99(13)14)228-179(289)150(104(20)247)238-173(283)134(91-243)232-167(277)127(80-98(11)12)225-158(268)116(59-65-137(188)252)217-171(281)132(89-241)230-163(273)123(76-94(3)4)211-142(257)69-63-120(182(292)293)210-141(256)48-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-49-145(260)261)153(263)206-86-143(258)209-111(43-38-70-202-183(193)194)154(264)222-126(79-97(9)10)166(276)231-133(90-242)172(282)216-115(58-64-136(187)251)157(267)213-112(44-39-71-203-184(195)196)155(265)224-125(78-96(7)8)165(275)226-129(84-108-85-201-92-208-108)168(278)214-113(45-40-72-204-185(197)198)156(266)223-124(77-95(5)6)164(274)215-117(60-66-138(189)253)160(270)237-151(105(21)248)180(290)229-130(83-107-52-56-110(250)57-53-107)181(291)239-74-42-47-135(239)174(284)219-114(46-41-73-205-186(199)200)159(269)235-148(102(18)245)177(287)220-119(62-68-140(191)255)162(272)234-147(101(17)244)175(285)207-87-144(259)212-131(88-240)170(280)218-118(61-67-139(190)254)161(271)236-149(103(19)246)178(288)221-121(152(192)262)82-106-50-54-109(249)55-51-106/h50-57,85,92-105,111-135,146-151,240-250H,22-49,58-84,86-91H2,1-21H3,(H2,187,251)(H2,188,252)(H2,189,253)(H2,190,254)(H2,191,255)(H2,192,262)(H,201,208)(H,206,263)(H,207,285)(H,209,258)(H,210,256)(H,211,257)(H,212,259)(H,213,267)(H,214,278)(H,215,274)(H,216,282)(H,217,281)(H,218,280)(H,219,284)(H,220,287)(H,221,288)(H,222,264)(H,223,266)(H,224,265)(H,225,268)(H,226,275)(H,227,286)(H,228,289)(H,229,290)(H,230,273)(H,231,276)(H,232,277)(H,233,279)(H,234,272)(H,235,269)(H,236,271)(H,237,270)(H,238,283)(H,260,261)(H,292,293)(H4,193,194,202)(H4,195,196,203)(H4,197,198,204)(H4,199,200,205)/t101-,102-,103-,104-,105-,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,146+,147+,148+,149+,150+,151+/m1/s1

Standard InChI Key:  BDVMCGLRNXREBS-ZRSANWLQSA-N

Alternative Forms

1. Parent:

   

   ALA4548390

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 4155.87

Molecular Weight (Monoisotopic): 4153.3375

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1.  (2017)  Amylin and calcitonin receptor agonist, 

Source

Source(1):

• Patent Bioactivity Data