(2S,5S,8S,11S,14S)-14-((3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-21-((1H-imidazol-5-yl)methyl)-9,24,33-tris(3-amino-3-oxopropyl)-1-((4R,7S,13S,16S,19R)-19-(2-(2-aminoacetamido)acetamido)-13-benzyl-16-(3-guanidinopropyl)-7-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl)-12-(4-aminobutyl)-36-benzyl-27-sec-butyl-30-(4-hydroxybenzyl)-3,39-bis((R)-1-hydroxyethyl)-15-isobutyl-6-isopropyl-18-methyl-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaoxo-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaazatetracontanamido)-2-((S)-4-amino-1-((S)-1-((S)-1-((S)-2-((S)-1-((S)-1-carboxy-2-hydroxyethylamino)-5-guanidino-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-ylamino)-1,4-dioxobutan-2-ylcarbamoyl)-5,11-bis(4-aminobutyl)-8-(carboxymethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecane-1,15-dicarboxylic acid

ID: ALA4453761

Chembl Id: CHEMBL4453761

PubChem CID: 155522580

Max Phase: Preclinical

Molecular Formula: C154H241N47O48S2

Molecular Weight: 3583.04

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](NC(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[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)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C154H241N47O48S2/c1-14-76(8)120(198-133(229)94(46-49-110(161)209)181-136(232)99(60-85-66-167-72-172-85)184-124(220)77(9)173-134(230)95(56-73(2)3)185-126(222)87(34-21-24-50-155)176-131(227)93(45-48-109(160)208)183-146(242)119(75(6)7)197-150(246)123(81(13)205)200-143(239)106-71-251-250-70-105(175-113(212)67-170-112(211)65-158)142(238)179-90(37-27-53-168-153(163)164)129(225)186-96(57-82-30-17-15-18-31-82)125(221)171-68-114(213)195-121(79(11)203)148(244)194-106)147(243)191-97(59-84-40-42-86(206)43-41-84)135(231)180-92(44-47-108(159)207)132(228)187-98(58-83-32-19-16-20-33-83)140(236)199-122(80(12)204)149(245)192-103(64-117(218)219)138(234)178-89(36-23-26-52-157)127(223)189-101(62-115(214)215)137(233)177-88(35-22-25-51-156)128(224)190-102(63-116(216)217)139(235)188-100(61-111(162)210)141(237)196-118(74(4)5)145(241)174-78(10)151(247)201-55-29-39-107(201)144(240)182-91(38-28-54-169-154(165)166)130(226)193-104(69-202)152(248)249/h15-20,30-33,40-43,66,72-81,87-107,118-123,202-206H,14,21-29,34-39,44-65,67-71,155-158H2,1-13H3,(H2,159,207)(H2,160,208)(H2,161,209)(H2,162,210)(H,167,172)(H,170,211)(H,171,221)(H,173,230)(H,174,241)(H,175,212)(H,176,227)(H,177,233)(H,178,234)(H,179,238)(H,180,231)(H,181,232)(H,182,240)(H,183,242)(H,184,220)(H,185,222)(H,186,225)(H,187,228)(H,188,235)(H,189,223)(H,190,224)(H,191,243)(H,192,245)(H,193,226)(H,194,244)(H,195,213)(H,196,237)(H,197,246)(H,198,229)(H,199,236)(H,200,239)(H,214,215)(H,216,217)(H,218,219)(H,248,249)(H4,163,164,168)(H4,165,166,169)/t76-,77-,78-,79+,80+,81+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,118-,119-,120-,121-,122-,123-/m0/s1

Standard InChI Key:  IIBQXKCTOUXHNJ-WANRUKDNSA-N

Alternative Forms

1. Parent:

   

   ALA4453761

   ---

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: 3583.04

Molecular Weight (Monoisotopic): 3580.7304

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HBA: ┄

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HBA (Lipinski): ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

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