(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)-57-(2-amino-2-methylpropanamido)-33-(2-amino-2-oxoethyl)-15-(4-aminobutyl)-48-benzyl-27-sec-butyl-39-(2-carboxyethyl)-21,42-bis(carboxymethyl)-6-(3-guanidinopropyl)-30-((R)-1-hydroxyethyl)-45,51-bis(hydroxymethyl)-24,36-diisobutyl-9,12-dimethyl-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: ALA4276728

Chembl Id: CHEMBL4276728

PubChem CID: 145986083

Max Phase: Preclinical

Molecular Formula: C145H227N39O46

Molecular Weight: 3252.64

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

Standard InChI:  InChI=1S/C145H227N39O46/c1-19-71(10)112(138(225)166-86(44-46-102(148)189)125(212)183-115(76(15)187)141(228)163-83(117(151)204)41-30-32-48-146)180-133(220)90(53-70(8)9)168-129(216)93(56-80-63-156-82-40-29-28-39-81(80)82)171-130(217)94(57-103(149)190)177-139(226)113(72(11)20-2)181-134(221)92(55-79-37-26-23-27-38-79)169-132(219)99(62-111(202)203)174-123(210)85(43-34-50-155-144(152)153)164-119(206)75(14)159-118(205)74(13)160-122(209)84(42-31-33-49-147)161-105(192)64-157-120(207)96(59-108(196)197)173-127(214)89(52-69(6)7)176-140(227)114(73(12)21-3)182-142(229)116(77(16)188)184-135(222)95(58-104(150)191)172-126(213)88(51-68(4)5)167-124(211)87(45-47-107(194)195)165-131(218)98(61-110(200)201)175-137(224)101(67-186)178-128(215)91(54-78-35-24-22-25-36-78)170-136(223)100(66-185)162-106(193)65-158-121(208)97(60-109(198)199)179-143(230)145(17,18)154/h22-29,35-40,63,68-77,83-101,112-116,156,185-188H,19-21,30-34,41-62,64-67,146-147,154H2,1-18H3,(H2,148,189)(H2,149,190)(H2,150,191)(H2,151,204)(H,157,207)(H,158,208)(H,159,205)(H,160,209)(H,161,192)(H,162,193)(H,163,228)(H,164,206)(H,165,218)(H,166,225)(H,167,211)(H,168,216)(H,169,219)(H,170,223)(H,171,217)(H,172,213)(H,173,214)(H,174,210)(H,175,224)(H,176,227)(H,177,226)(H,178,215)(H,179,230)(H,180,220)(H,181,221)(H,182,229)(H,183,212)(H,184,222)(H,194,195)(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H4,152,153,155)/t71-,72-,73-,74-,75-,76+,77+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,112-,113-,114-,115-,116-/m0/s1

Standard InChI Key:  ZXWBNCFJLOYYKN-BXYXAJIFSA-N

Alternative Forms

1. Parent:

   

   ALA4276728

   ---

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: 3252.64

Molecular Weight (Monoisotopic): 3250.6622

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