(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,57S)-3-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-((1H-indol-3-yl)methyl)-30-amino-8-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-5,17-di-sec-butyl-26-carbamoyl-23-((R)-1-hydroxyethyl)-14-isobutyl-3,6,9,12,15,18,21,24-octaoxo-1-phenyl-4,7,10,13,16,19,22,25-octaazatriacontan-2-ylcarbamoyl)-33-(2-amino-2-oxoethyl)-57-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-15-(3-amino-3-oxopropyl)-48-benzyl-27-sec-butyl-39-(2-carboxyethyl)-21,42-bis(carboxymethyl)-6-(3-guanidinopropyl)-30-((R)-1-hydroxyethyl)-45,51-bis(hydroxymethyl)-24-isobutyl-9,12-dimethyl-36-(2-(methylthio)ethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaazanonapentacontane-1,59-dioic acid

ID: ALA4289348

Chembl Id: CHEMBL4289348

PubChem CID: 145987966

Max Phase: Preclinical

Molecular Formula: C147H224N42O48S

Molecular Weight: 3379.72

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)CNC(=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(N)=O)[C@@H](C)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C147H224N42O48S/c1-16-70(8)115(142(233)173-87(39-42-104(151)195)130(221)188-118(75(13)192)145(236)169-84(120(154)211)36-27-28-45-148)185-137(228)91(49-69(6)7)174-133(224)94(52-79-60-159-83-35-26-25-34-81(79)83)177-134(225)95(54-105(152)196)183-143(234)116(71(9)17-2)186-138(229)93(51-78-32-23-20-24-33-78)175-136(227)100(59-114(209)210)180-127(218)85(37-29-46-158-147(155)156)170-122(213)74(12)164-121(212)73(11)165-126(217)86(38-41-103(150)194)166-107(198)63-162-125(216)98(57-112(205)206)179-131(222)90(48-68(4)5)182-144(235)117(72(10)18-3)187-146(237)119(76(14)193)189-139(230)96(55-106(153)197)178-129(220)89(44-47-238-15)172-128(219)88(40-43-110(201)202)171-135(226)99(58-113(207)208)181-141(232)102(66-191)184-132(223)92(50-77-30-21-19-22-31-77)176-140(231)101(65-190)168-109(200)64-161-124(215)97(56-111(203)204)167-108(199)62-160-123(214)82(149)53-80-61-157-67-163-80/h19-26,30-35,60-61,67-76,82,84-102,115-119,159,190-193H,16-18,27-29,36-59,62-66,148-149H2,1-15H3,(H2,150,194)(H2,151,195)(H2,152,196)(H2,153,197)(H2,154,211)(H,157,163)(H,160,214)(H,161,215)(H,162,216)(H,164,212)(H,165,217)(H,166,198)(H,167,199)(H,168,200)(H,169,236)(H,170,213)(H,171,226)(H,172,219)(H,173,233)(H,174,224)(H,175,227)(H,176,231)(H,177,225)(H,178,220)(H,179,222)(H,180,218)(H,181,232)(H,182,235)(H,183,234)(H,184,223)(H,185,228)(H,186,229)(H,187,237)(H,188,221)(H,189,230)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H4,155,156,158)/t70-,71-,72-,73-,74-,75+,76+,82-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,115-,116-,117-,118-,119-/m0/s1

Standard InChI Key:  URWOBBQHDANXEU-FPLHTOMSSA-N

Alternative Forms

1. Parent:

   

   ALA4289348

   ---

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: 3379.72

Molecular Weight (Monoisotopic): 3377.6099

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