(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)-92-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-17,62-bis(3-amino-3-oxopropyl)-11,50,65-tris(4-aminobutyl)-35,83-dibenzyl-8,20,32-tri-sec-butyl-29,56-bis(2-carboxyethyl)-38,74-bis(carboxymethyl)-41-(3-guanidinopropyl)-5,14,80,86-tetrakis((R)-1-hydroxyethyl)-53,68,77-tris(hydroxymethyl)-23,71-diisobutyl-44,47-dimethyl-59-(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-triacontaazatetranonacontane-1,2,94-tricarboxylic acid

ID: ALA4285251

Chembl Id: CHEMBL4285251

PubChem CID: 145992838

Max Phase: Preclinical

Molecular Formula: C166H260N44O55S

Molecular Weight: 3784.23

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](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)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/C166H260N44O55S/c1-18-81(8)128(158(257)191-103(47-52-119(172)219)147(246)208-132(87(14)215)162(261)190-99(44-31-34-59-169)146(245)205-130(83(10)20-3)160(259)210-134(89(16)217)163(262)200-114(165(264)265)70-127(232)233)206-152(251)108(63-80(6)7)194-149(248)111(66-92-71-177-96-41-28-27-40-94(92)96)196-143(242)105(50-55-124(226)227)192-159(258)129(82(9)19-2)207-153(252)109(64-90-36-23-21-24-37-90)195-151(250)112(68-125(228)229)197-141(240)100(45-35-60-176-166(173)174)184-136(235)85(12)181-135(234)84(11)182-139(238)97(42-29-32-57-167)185-155(254)115(75-211)201-144(243)104(49-54-123(224)225)188-145(244)106(56-61-266-17)189-142(241)102(46-51-118(171)218)187-140(239)98(43-30-33-58-168)186-156(255)116(76-212)202-148(247)107(62-79(4)5)193-150(249)113(69-126(230)231)198-157(256)117(77-213)203-164(263)133(88(15)216)209-154(253)110(65-91-38-25-22-26-39-91)199-161(260)131(86(13)214)204-121(221)74-179-138(237)101(48-53-122(222)223)183-120(220)73-178-137(236)95(170)67-93-72-175-78-180-93/h21-28,36-41,71-72,78-89,95,97-117,128-134,177,211-217H,18-20,29-35,42-70,73-77,167-170H2,1-17H3,(H2,171,218)(H2,172,219)(H,175,180)(H,178,236)(H,179,237)(H,181,234)(H,182,238)(H,183,220)(H,184,235)(H,185,254)(H,186,255)(H,187,239)(H,188,244)(H,189,241)(H,190,261)(H,191,257)(H,192,258)(H,193,249)(H,194,248)(H,195,250)(H,196,242)(H,197,240)(H,198,256)(H,199,260)(H,200,262)(H,201,243)(H,202,247)(H,203,263)(H,204,221)(H,205,245)(H,206,251)(H,207,252)(H,208,246)(H,209,253)(H,210,259)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,264,265)(H4,173,174,176)/t81-,82-,83-,84-,85-,86+,87+,88+,89+,95-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,128-,129-,130-,131-,132-,133-,134-/m0/s1

Standard InChI Key:  RZDZEQCYALBHCH-GUDMGOKTSA-N

Alternative Forms

1. Parent:

   

   ALA4285251

   ---

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: 3784.23

Molecular Weight (Monoisotopic): 3781.8621

AlogP: ┄

#Rotatable Bonds: ┄

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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: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

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

Source

Source(1):

• Patent Bioactivity Data