(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)-29,53,68-tris(2-amino-2-oxoethyl)-92-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-17-(3-amino-3-oxopropyl)-11,50-bis(4-aminobutyl)-35,83-dibenzyl-8,20,32,62-tetra-sec-butyl-74-(2-carboxyethyl)-38,56,77-tris(carboxymethyl)-41-(3-guanidinopropyl)-5,14,65-tris((R)-1-hydroxyethyl)-80,86-bis(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: ALA4290380

Chembl Id: CHEMBL4290380

PubChem CID: 145987325

Max Phase: Preclinical

Molecular Formula: C164H253N45O55S

Molecular Weight: 3767.15

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](CCCCN)NC(=O)[C@H](CC(N)=O)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](CC(=O)O)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/C164H253N45O55S/c1-19-77(9)126(156(256)189-96(45-47-114(168)215)142(242)207-130(83(15)212)160(260)188-94(43-32-34-51-166)141(241)203-129(80(12)22-4)159(259)209-131(84(16)213)161(261)201-111(163(263)264)67-125(231)232)204-151(251)100(55-76(7)8)190-145(245)103(58-88-68-176-92-41-30-29-40-90(88)92)193-147(247)105(61-116(170)217)200-157(257)127(78(10)20-2)205-152(252)102(57-87-38-27-24-28-39-87)191-149(249)109(65-123(227)228)196-138(238)95(44-35-52-175-164(172)173)184-134(234)82(14)180-133(233)81(13)181-137(237)93(42-31-33-50-165)185-146(246)104(60-115(169)216)195-150(250)110(66-124(229)230)197-143(243)99(54-75(5)6)199-158(258)128(79(11)21-3)206-162(262)132(85(17)214)208-153(253)106(62-117(171)218)194-140(240)98(49-53-265-18)187-139(239)97(46-48-120(221)222)186-148(248)108(64-122(225)226)198-155(255)113(73-211)202-144(244)101(56-86-36-25-23-26-37-86)192-154(254)112(72-210)183-119(220)71-178-136(236)107(63-121(223)224)182-118(219)70-177-135(235)91(167)59-89-69-174-74-179-89/h23-30,36-41,68-69,74-85,91,93-113,126-132,176,210-214H,19-22,31-35,42-67,70-73,165-167H2,1-18H3,(H2,168,215)(H2,169,216)(H2,170,217)(H2,171,218)(H,174,179)(H,177,235)(H,178,236)(H,180,233)(H,181,237)(H,182,219)(H,183,220)(H,184,234)(H,185,246)(H,186,248)(H,187,239)(H,188,260)(H,189,256)(H,190,245)(H,191,249)(H,192,254)(H,193,247)(H,194,240)(H,195,250)(H,196,238)(H,197,243)(H,198,255)(H,199,258)(H,200,257)(H,201,261)(H,202,244)(H,203,241)(H,204,251)(H,205,252)(H,206,262)(H,207,242)(H,208,253)(H,209,259)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,263,264)(H4,172,173,175)/t77-,78-,79-,80-,81-,82-,83+,84+,85+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,126-,127-,128-,129-,130-,131-,132-/m0/s1

Standard InChI Key:  HKQYGGIGUCREKY-ASQIGDHWSA-N

Alternative Forms

1. Parent:

   

   ALA4290380

   ---

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: 3767.15

Molecular Weight (Monoisotopic): 3764.8104

AlogP: ┄

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

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

Source

Source(1):

• Patent Bioactivity Data