(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,93S)-27-((1H-indol-3-yl)methyl)-93-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-18-(3-amino-3-oxopropyl)-12-(4-aminobutyl)-36,84-dibenzyl-9,21,33-tri-sec-butyl-3-carbamoyl-75-(2-carboxyethyl)-39,57-bis(carboxymethyl)-42-(3-guanidinopropyl)-63-(4-hydroxybenzyl)-6,15,66,81-tetrakis((R)-1-hydroxyethyl)-69,78,87-tris(hydroxymethyl)-24,51,60,72-tetraisobutyl-30,45,48,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92-triacontaoxo-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-triacontaazapentanonacontane-1,95-dioic acid

ID: ALA4534113

Chembl Id: CHEMBL4534113

PubChem CID: 155547905

Max Phase: Preclinical

Molecular Formula: C165H252N42O52

Molecular Weight: 3656.07

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](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](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)O)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](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(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C165H252N42O52/c1-23-80(12)127(158(253)181-86(18)138(233)190-112(62-94-68-174-99-42-33-32-41-97(94)99)150(245)193-108(58-79(10)11)152(247)203-128(81(13)24-2)159(254)187-102(49-51-119(168)216)144(239)204-130(87(19)211)161(256)186-100(43-34-35-53-166)143(238)201-129(82(14)25-3)160(255)207-133(90(22)214)162(257)188-104(134(169)229)64-123(221)222)202-153(248)110(59-91-37-28-26-29-38-91)194-151(246)115(67-126(227)228)196-141(236)101(44-36-54-173-165(170)171)184-136(231)84(16)178-135(230)83(15)179-145(240)105(55-76(4)5)189-137(232)85(17)180-146(241)114(66-125(225)226)197-147(242)106(56-77(6)7)192-149(244)109(61-93-45-47-96(215)48-46-93)198-163(258)131(88(20)212)206-157(252)118(74-210)199-148(243)107(57-78(8)9)191-142(237)103(50-52-122(219)220)185-156(251)117(73-209)200-164(259)132(89(21)213)205-154(249)111(60-92-39-30-27-31-40-92)195-155(250)116(72-208)183-121(218)71-176-140(235)113(65-124(223)224)182-120(217)70-175-139(234)98(167)63-95-69-172-75-177-95/h26-33,37-42,45-48,68-69,75-90,98,100-118,127-133,174,208-215H,23-25,34-36,43-44,49-67,70-74,166-167H2,1-22H3,(H2,168,216)(H2,169,229)(H,172,177)(H,175,234)(H,176,235)(H,178,230)(H,179,240)(H,180,241)(H,181,253)(H,182,217)(H,183,218)(H,184,231)(H,185,251)(H,186,256)(H,187,254)(H,188,257)(H,189,232)(H,190,233)(H,191,237)(H,192,244)(H,193,245)(H,194,246)(H,195,250)(H,196,236)(H,197,242)(H,198,258)(H,199,243)(H,200,259)(H,201,238)(H,202,248)(H,203,247)(H,204,239)(H,205,249)(H,206,252)(H,207,255)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H4,170,171,173)/t80-,81-,82-,83-,84-,85-,86-,87+,88+,89+,90+,98-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,127-,128-,129-,130-,131-,132-,133-/m0/s1

Standard InChI Key:  KJOWEZOEOWJCON-OSQUNABVSA-N

Alternative Forms

1. Parent:

   

   ALA4534113

   ---

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: 3656.07

Molecular Weight (Monoisotopic): 3653.8366

AlogP: ┄

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HBA: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Suzuki R, Brown GA, Christopher JA, Scully CCG, Congreve M..  (2020)  Recent Developments in Therapeutic Peptides for the Glucagon-like Peptide 1 and 2 Receptors.,  63  (3): [PMID:31577440] [10.1021/acs.jmedchem.9b00835]

Source

Source(1):

• Scientific Literature