(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,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)-17,50,62-tris(3-amino-3-oxopropyl)-11,65-bis(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)-68,77-bis(hydroxymethyl)-23,71-diisobutyl-44-isopropyl-47-methyl-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: ALA4290760

Chembl Id: CHEMBL4290760

PubChem CID: 145988475

Max Phase: Preclinical

Molecular Formula: C166H258N44O55S

Molecular Weight: 3782.21

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](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=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(C)C)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/C166H258N44O55S/c1-19-81(10)129(158(257)191-103(46-52-118(172)219)147(246)208-133(86(15)214)162(261)190-97(42-31-33-58-168)146(245)205-131(83(12)21-3)160(259)210-135(88(17)216)163(262)200-113(165(264)265)69-127(233)234)206-152(251)107(62-79(6)7)194-149(248)110(65-91-70-177-95-40-29-28-39-93(91)95)196-144(243)104(49-55-124(227)228)192-159(258)130(82(11)20-2)207-153(252)108(63-89-35-24-22-25-36-89)195-151(250)111(67-125(229)230)197-142(241)98(43-34-59-176-166(173)174)189-157(256)128(80(8)9)204-136(235)84(13)182-140(239)101(44-50-116(170)217)184-120(221)73-179-139(238)100(48-54-123(225)226)186-145(244)105(56-60-266-18)188-143(242)102(45-51-117(171)218)187-141(240)96(41-30-32-57-167)185-155(254)114(75-211)201-148(247)106(61-78(4)5)193-150(249)112(68-126(231)232)198-156(255)115(76-212)202-164(263)134(87(16)215)209-154(253)109(64-90-37-26-23-27-38-90)199-161(260)132(85(14)213)203-121(222)74-180-138(237)99(47-53-122(223)224)183-119(220)72-178-137(236)94(169)66-92-71-175-77-181-92/h22-29,35-40,70-71,77-88,94,96-115,128-135,177,211-216H,19-21,30-34,41-69,72-76,167-169H2,1-18H3,(H2,170,217)(H2,171,218)(H2,172,219)(H,175,181)(H,178,236)(H,179,238)(H,180,237)(H,182,239)(H,183,220)(H,184,221)(H,185,254)(H,186,244)(H,187,240)(H,188,242)(H,189,256)(H,190,261)(H,191,257)(H,192,258)(H,193,249)(H,194,248)(H,195,250)(H,196,243)(H,197,241)(H,198,255)(H,199,260)(H,200,262)(H,201,247)(H,202,263)(H,203,222)(H,204,235)(H,205,245)(H,206,251)(H,207,252)(H,208,246)(H,209,253)(H,210,259)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,264,265)(H4,173,174,176)/t81-,82-,83-,84-,85+,86+,87+,88+,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,128-,129-,130-,131-,132-,133-,134-,135-/m0/s1

Standard InChI Key:  BLGOHZGXVGYXFT-XOFHTFFPSA-N

Alternative Forms

1. Parent:

   

   ALA4290760

   ---

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: 3782.21

Molecular Weight (Monoisotopic): 3779.8465

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

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