(3S,6S,9S,12S,15S)-15-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,39R)-20-((1H-imidazol-5-yl)methyl)-38-amino-8,17,32-tris(3-amino-3-oxopropyl)-29-(4-aminobutyl)-5-benzyl-14-sec-butyl-39-hydroxy-11-(4-hydroxybenzyl)-2-((R)-1-hydroxyethyl)-26-isobutyl-35-isopropyl-23-methyl-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxo-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazatetracontanamido)-3-((S)-4-amino-1-((S)-1-((S)-1-((S)-2-((6S,9S,12S,15S,18S)-1-amino-19-((S)-2-((S)-5-amino-1-(2-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-2-oxoethylamino)-1,5-dioxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-12-(4-aminobutyl)-15-sec-butyl-9,18-bis(hydroxymethyl)-1-imino-7,10,13,16,19-pentaoxo-2,8,11,14,17-pentaazanonadecan-6-ylcarbamoyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-ylamino)-1,4-dioxobutan-2-ylcarbamoyl)-6,12-bis(4-aminobutyl)-9-(carboxymethyl)-5,8,11,14-tetraoxo-4,7,10,13-tetraazaheptadecane-1,17-dioic acid

ID: ALA4517592

Chembl Id: CHEMBL4517592

PubChem CID: 16143675

Max Phase: Preclinical

Molecular Formula: C159H252N46O48

Molecular Weight: 3576.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C159H252N46O48/c1-15-80(9)126(202-139(234)100(51-55-117(167)215)185-142(237)105(67-89-72-173-76-176-89)189-130(225)82(11)177-140(235)102(63-77(3)4)190-132(227)92(33-20-24-56-160)180-136(231)99(50-54-116(166)214)188-153(248)125(79(7)8)200-151(246)123(169)84(13)208)154(249)195-103(66-88-42-46-91(211)47-43-88)141(236)184-98(49-53-115(165)213)137(232)191-104(65-86-31-18-17-19-32-86)146(241)203-128(85(14)209)156(251)196-109(71-122(222)223)144(239)182-94(35-22-26-58-162)133(228)193-107(69-120(218)219)143(238)181-93(34-21-25-57-161)134(229)194-108(70-121(220)221)145(240)192-106(68-118(168)216)147(242)199-124(78(5)6)152(247)178-83(12)157(252)204-61-29-38-112(204)149(244)186-96(37-28-60-174-159(171)172)135(230)197-110(74-206)148(243)183-95(36-23-27-59-163)138(233)201-127(81(10)16-2)155(250)198-111(75-207)158(253)205-62-30-39-113(205)150(245)187-97(48-52-114(164)212)131(226)175-73-119(217)179-101(129(170)224)64-87-40-44-90(210)45-41-87/h17-19,31-32,40-47,72,76-85,92-113,123-128,206-211H,15-16,20-30,33-39,48-71,73-75,160-163,169H2,1-14H3,(H2,164,212)(H2,165,213)(H2,166,214)(H2,167,215)(H2,168,216)(H2,170,224)(H,173,176)(H,175,226)(H,177,235)(H,178,247)(H,179,217)(H,180,231)(H,181,238)(H,182,239)(H,183,243)(H,184,236)(H,185,237)(H,186,244)(H,187,245)(H,188,248)(H,189,225)(H,190,227)(H,191,232)(H,192,240)(H,193,228)(H,194,229)(H,195,249)(H,196,251)(H,197,230)(H,198,250)(H,199,242)(H,200,246)(H,201,233)(H,202,234)(H,203,241)(H,218,219)(H,220,221)(H,222,223)(H4,171,172,174)/t80-,81-,82-,83-,84+,85+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,123-,124-,125-,126-,127-,128-/m0/s1

Standard InChI Key:  ZLCRXNXPYINVTB-MUIJALJFSA-N

Alternative Forms

1. Parent:

   

   ALA4517592

   L-Tyrosinamide, L-threonyl-L-valyl-L-glutaminyl-L-lysyl-L-leucyl-L-alanyl-L-histidyl-L-glutaminyl-L-isoleucyl-L-tyrosyl-L-glutaminyl-L-phenylalanyl-L-threonyl-L-alpha-aspartyl-L-lysyl-L-alpha-aspartyl-L-lysyl-L-alpha-aspartyl-L-asparaginyl-L-valyl-L-alany

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: 3576.04

Molecular Weight (Monoisotopic): 3573.8692

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CX Basic pKa: ┄

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References

1. Schönauer R, Els-Heindl S, Fischer JP, Köbberling J, Riedl B, Beck-Sickinger AG..  (2016)  Adrenomedullin 2.0: Adjusting Key Levers for Metabolic Stability.,  59  (12): [PMID:27166982] [10.1021/acs.jmedchem.6b00126]

Source

Source(1):

• Scientific Literature