(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,66S,69S,72S,75S,78S)-18-((1H-imidazol-5-yl)methyl)-78-((6S,12S,15S,18S,21S,24S,27S,30S)-21-((1H-indol-3-yl)methyl)-1-amino-12-(4-aminobutyl)-27-sec-butyl-6-carbamoyl-1-imino-18-isobutyl-15-isopropyl-24-methyl-8,11,14,17,20,23,26,29-octaoxo-31-phenyl-2,7,10,13,16,19,22,25,28-nonaazahentriacontan-30-ylcarbamoyl)-3-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-66-(3-amino-3-oxopropyl)-75-(4-aminobutyl)-9,33-dibenzyl-6,12,24,60-tetrakis(2-carboxyethyl)-42-(carboxymethyl)-15-(3-guanidinopropyl)-54-(4-hydroxybenzyl)-30,36-bis((R)-1-hydroxyethyl)-39,48,51-tris(hydroxymethyl)-57-isobutyl-45-isopropyl-21,69,72-trimethyl-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-pentacosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77-pentacosaazahenoctacontane-1,81-dioic acid

ID: ALA4070096

Chembl Id: CHEMBL4070096

PubChem CID: 137638166

Max Phase: Preclinical

Molecular Formula: C184H273N51O57

Molecular Weight: 4111.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)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](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C184H273N51O57/c1-17-93(10)147(180(290)207-97(14)154(264)218-127(73-104-78-198-110-42-28-27-41-108(104)110)169(279)221-122(68-90(4)5)171(281)232-145(91(6)7)178(288)217-112(43-29-31-63-185)156(266)199-81-135(243)208-111(150(189)260)45-33-65-196-183(190)191)234-172(282)125(70-101-37-23-19-24-38-101)223-163(273)119(55-61-141(252)253)214-160(270)113(44-30-32-64-186)210-152(262)95(12)204-151(261)94(11)205-159(269)117(51-57-134(188)242)209-136(244)82-200-158(268)116(53-59-139(248)249)213-166(276)121(67-89(2)3)220-168(278)124(72-103-47-49-107(241)50-48-103)224-175(285)131(84-236)228-177(287)133(86-238)229-179(289)146(92(8)9)233-174(284)130(77-144(258)259)226-176(286)132(85-237)230-182(292)149(99(16)240)235-173(283)126(71-102-39-25-20-26-40-102)227-181(291)148(98(15)239)231-137(245)83-201-157(267)115(52-58-138(246)247)211-153(263)96(13)206-165(275)128(75-106-80-195-88-203-106)225-161(271)114(46-34-66-197-184(192)193)212-162(272)118(54-60-140(250)251)215-167(277)123(69-100-35-21-18-22-36-100)222-164(274)120(56-62-142(254)255)216-170(280)129(76-143(256)257)219-155(265)109(187)74-105-79-194-87-202-105/h18-28,35-42,47-50,78-80,87-99,109,111-133,145-149,198,236-241H,17,29-34,43-46,51-77,81-86,185-187H2,1-16H3,(H2,188,242)(H2,189,260)(H,194,202)(H,195,203)(H,199,266)(H,200,268)(H,201,267)(H,204,261)(H,205,269)(H,206,275)(H,207,290)(H,208,243)(H,209,244)(H,210,262)(H,211,263)(H,212,272)(H,213,276)(H,214,270)(H,215,277)(H,216,280)(H,217,288)(H,218,264)(H,219,265)(H,220,278)(H,221,279)(H,222,274)(H,223,273)(H,224,285)(H,225,271)(H,226,286)(H,227,291)(H,228,287)(H,229,289)(H,230,292)(H,231,245)(H,232,281)(H,233,284)(H,234,282)(H,235,283)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H4,190,191,196)(H4,192,193,197)/t93-,94-,95-,96-,97-,98+,99+,109-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,145-,146-,147-,148-,149-/m0/s1

Standard InChI Key:  IXEAJSJZACHTSH-FTFYVAQHSA-N

Alternative Forms

1. Parent:

   

   ALA4070096

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 4111.51

Molecular Weight (Monoisotopic): 4109.0031

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. Bech EM, Martos-Maldonado MC, Wismann P, Sørensen KK, van Witteloostuijn SB, Thygesen MB, Vrang N, Jelsing J, Pedersen SL, Jensen KJ..  (2017)  Peptide Half-Life Extension: Divalent, Small-Molecule Albumin Interactions Direct the Systemic Properties of Glucagon-Like Peptide 1 (GLP-1) Analogues.,  60  (17): [PMID:28771355] [10.1021/acs.jmedchem.7b00787]

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

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data