(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,86S,92S)-26-((1H-indol-3-yl)methyl)-29,68-bis(2-amino-2-oxoethyl)-92-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-17,50-bis(3-amino-3-oxopropyl)-11-(4-aminobutyl)-35,83-dibenzyl-8,20,32,62-tetra-sec-butyl-74-(2-carboxyethyl)-38,56-bis(carboxymethyl)-41-(3-guanidinopropyl)-5,14,65-tris((R)-1-hydroxyethyl)-53,77,80,86-tetrakis(hydroxymethyl)-23,59-diisobutyl-44,47-dimethyl-71-(2-(methylthio)ethyl)-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90-triacontaazatrinonacontane-1,2,93-tricarboxylic acid

ID: ALA4283827

Chembl Id: CHEMBL4283827

PubChem CID: 145990770

Max Phase: Preclinical

Molecular Formula: C161H248N44O55S

Molecular Weight: 3712.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C161H248N44O55S/c1-19-75(9)123(153(252)185-94(43-46-113(165)214)139(238)203-127(81(15)210)157(256)184-91(40-31-32-49-162)138(237)199-126(78(12)22-4)156(255)205-128(82(16)211)158(257)195-107(160(259)260)63-122(227)228)200-146(245)98(53-74(7)8)186-142(241)101(56-86-64-172-90-39-30-29-38-88(86)90)189-143(242)102(58-114(166)215)194-154(253)124(76(10)20-2)201-147(246)100(55-85-36-27-24-28-37-85)187-144(243)105(61-120(223)224)191-135(234)92(41-33-50-171-161(168)169)180-131(230)80(14)176-130(229)79(13)177-134(233)93(42-45-112(164)213)181-150(249)109(69-207)197-145(244)106(62-121(225)226)192-140(239)97(52-73(5)6)193-155(254)125(77(11)21-3)202-159(258)129(83(17)212)204-148(247)103(59-115(167)216)190-137(236)96(48-51-261-18)183-136(235)95(44-47-118(219)220)182-151(250)110(70-208)198-152(251)111(71-209)196-141(240)99(54-84-34-25-23-26-35-84)188-149(248)108(68-206)179-117(218)67-174-133(232)104(60-119(221)222)178-116(217)66-173-132(231)89(163)57-87-65-170-72-175-87/h23-30,34-39,64-65,72-83,89,91-111,123-129,172,206-212H,19-22,31-33,40-63,66-71,162-163H2,1-18H3,(H2,164,213)(H2,165,214)(H2,166,215)(H2,167,216)(H,170,175)(H,173,231)(H,174,232)(H,176,229)(H,177,233)(H,178,217)(H,179,218)(H,180,230)(H,181,249)(H,182,250)(H,183,235)(H,184,256)(H,185,252)(H,186,241)(H,187,243)(H,188,248)(H,189,242)(H,190,236)(H,191,234)(H,192,239)(H,193,254)(H,194,253)(H,195,257)(H,196,240)(H,197,244)(H,198,251)(H,199,237)(H,200,245)(H,201,246)(H,202,258)(H,203,238)(H,204,247)(H,205,255)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,259,260)(H4,168,169,171)/t75-,76-,77-,78-,79-,80-,81+,82+,83+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,123-,124-,125-,126-,127-,128-,129-/m0/s1

Standard InChI Key:  PSULTQSOKJLEPL-DYWNRSNQSA-N

Alternative Forms

1. Parent:

   

   ALA4283827

   ---

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: 3712.07

Molecular Weight (Monoisotopic): 3709.7682

AlogP: ┄

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HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

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CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1.  (2016)  Glucagon-like-peptide-2 (glp-2) analogues, 

Source

Source(1):

• Patent Bioactivity Data