(2S,5S,8S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S)-2-((1H-indol-3-yl)methyl)-44-((S)-2-(2-((S)-2-acetamido-3-hydroxypropanamido)acetamido)-5-guanidinopentanamido)-23,41-dibenzyl-26,38-di-sec-butyl-5,35-bis(3-guanidinopropyl)-20-((R)-1-hydroxyethyl)-8,17-bis(hydroxymethyl)-29-isopropyl-32-methyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaazaheptatetracontane-1,47-dioic acid

ID: ALA4555053

Chembl Id: CHEMBL4555053

PubChem CID: 155556159

Max Phase: Preclinical

Molecular Formula: C93H142N28O26

Molecular Weight: 2068.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C

Standard InChI:  InChI=1S/C93H142N28O26/c1-10-48(5)73(119-83(139)62(37-53-23-14-12-15-24-53)114-82(138)61(32-33-71(130)131)112-80(136)58(29-20-34-100-91(94)95)109-70(129)43-106-77(133)65(44-122)108-52(9)126)87(143)113-59(30-21-35-101-92(96)97)79(135)107-50(7)76(132)118-72(47(3)4)86(142)120-74(49(6)11-2)88(144)115-63(38-54-25-16-13-17-26-54)84(140)121-75(51(8)125)89(145)117-66(45-123)78(134)105-41-68(127)104-42-69(128)110-67(46-124)85(141)111-60(31-22-36-102-93(98)99)81(137)116-64(90(146)147)39-55-40-103-57-28-19-18-27-56(55)57/h12-19,23-28,40,47-51,58-67,72-75,103,122-125H,10-11,20-22,29-39,41-46H2,1-9H3,(H,104,127)(H,105,134)(H,106,133)(H,107,135)(H,108,126)(H,109,129)(H,110,128)(H,111,141)(H,112,136)(H,113,143)(H,114,138)(H,115,144)(H,116,137)(H,117,145)(H,118,132)(H,119,139)(H,120,142)(H,121,140)(H,130,131)(H,146,147)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/t48-,49-,50-,51+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-,75-/m0/s1

Standard InChI Key:  IZTUXLYXZVFVLQ-OAKHTRDSSA-N

Alternative Forms

1. Parent:

   

   ALA4555053

   ---

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: 2068.33

Molecular Weight (Monoisotopic): 2067.0650

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References

1. Hojo K, Hossain MA, Tailhades J, Shabanpoor F, Wong LL, Ong-Pålsson EE, Kastman HE, Ma S, Gundlach AL, Rosengren KJ, Wade JD, Bathgate RA..  (2016)  Development of a Single-Chain Peptide Agonist of the Relaxin-3 Receptor Using Hydrocarbon Stapling.,  59  (16): [PMID:27464307] [10.1021/acs.jmedchem.6b00265]

Source

Source(1):

• Scientific Literature