(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-amino-2-methylpropanamido)-29,53,68-tris(2-amino-2-oxoethyl)-17,50-bis(3-amino-3-oxopropyl)-11-(4-aminobutyl)-35,83-dibenzyl-8,20,32,62-tetra-sec-butyl-74-(2-carboxyethyl)-38,56,77-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: ALA4288739

Chembl Id: CHEMBL4288739

PubChem CID: 145992109

Max Phase: Preclinical

Molecular Formula: C159H246N42O55S

Molecular Weight: 3658.02

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](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)C(C)(C)N)[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/C159H246N42O55S/c1-21-73(9)120(149(247)180-90(45-48-109(162)208)135(233)199-124(79(15)204)153(251)179-87(42-33-34-51-160)134(232)195-123(76(12)24-4)152(250)201-125(80(16)205)154(252)192-105(156(254)255)66-119(223)224)196-144(242)94(55-72(7)8)181-138(236)97(58-84-67-170-86-41-32-31-40-85(84)86)184-140(238)99(60-111(164)210)191-150(248)121(74(10)22-2)197-145(243)96(57-83-38-29-26-30-39-83)182-142(240)103(64-117(219)220)187-131(229)88(43-35-52-169-158(166)167)175-128(226)78(14)172-127(225)77(13)173-130(228)89(44-47-108(161)207)176-139(237)98(59-110(163)209)186-143(241)104(65-118(221)222)188-136(234)93(54-71(5)6)190-151(249)122(75(11)23-3)198-155(253)126(81(17)206)200-146(244)100(61-112(165)211)185-133(231)92(50-53-257-20)178-132(230)91(46-49-114(213)214)177-141(239)102(63-116(217)218)189-148(246)107(70-203)193-137(235)95(56-82-36-27-25-28-37-82)183-147(245)106(69-202)174-113(212)68-171-129(227)101(62-115(215)216)194-157(256)159(18,19)168/h25-32,36-41,67,71-81,87-107,120-126,170,202-206H,21-24,33-35,42-66,68-70,160,168H2,1-20H3,(H2,161,207)(H2,162,208)(H2,163,209)(H2,164,210)(H2,165,211)(H,171,227)(H,172,225)(H,173,228)(H,174,212)(H,175,226)(H,176,237)(H,177,239)(H,178,230)(H,179,251)(H,180,247)(H,181,236)(H,182,240)(H,183,245)(H,184,238)(H,185,231)(H,186,241)(H,187,229)(H,188,234)(H,189,246)(H,190,249)(H,191,248)(H,192,252)(H,193,235)(H,194,256)(H,195,232)(H,196,242)(H,197,243)(H,198,253)(H,199,233)(H,200,244)(H,201,250)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,254,255)(H4,166,167,169)/t73-,74-,75-,76-,77-,78-,79+,80+,81+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,120-,121-,122-,123-,124-,125-,126-/m0/s1

Standard InChI Key:  XSGAFIHARFEPTQ-HAOAGMMZSA-N

Alternative Forms

1. Parent:

   

   ALA4288739

   ---

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: 3658.02

Molecular Weight (Monoisotopic): 3655.7464

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