(3S,6S,9S,12S,15R,18S,21S,24S)-3-((1H-indol-3-yl)methyl)-24-((5R,8S,11S,14S)-8-((1H-indol-3-yl)methyl)-1-amino-5-(mercaptomethyl)-16-methyl-11-(2-(methylthio)ethyl)-1,4,7,10,13-pentaoxo-3,6,9,12-tetraazaheptadecan-14-ylcarbamoyl)-1-((S)-1-((S)-2-((R)-2-((S)-2-aminopropanamido)-3-mercaptopropanamido)propanoyl)pyrrolidin-2-yl)-21-(2-carboxyethyl)-6-(3-guanidinopropyl)-18-(4-hydroxybenzyl)-9-((R)-1-hydroxyethyl)-15-(mercaptomethyl)-12-methyl-1,4,7,10,13,16,19,22-octaoxo-2,5,8,11,14,17,20,23-octaazahexacosan-26-oic acid

ID: ALA1240699

Chembl Id: CHEMBL1240699

Max Phase: Preclinical

Molecular Formula: C86H123N23O23S4

Molecular Weight: 1975.34

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C86H123N23O23S4/c1-41(2)30-57(76(123)99-56(26-29-136-7)74(121)102-59(32-47-35-92-52-16-10-8-14-50(47)52)79(126)107-62(38-133)72(119)94-37-66(88)112)100-80(127)61(34-68(115)116)103-73(120)55(24-25-67(113)114)98-77(124)58(31-46-20-22-49(111)23-21-46)101-82(129)64(40-135)106-71(118)43(4)95-84(131)69(45(6)110)108-75(122)54(18-12-27-91-86(89)90)97-78(125)60(33-48-36-93-53-17-11-9-15-51(48)53)104-83(130)65-19-13-28-109(65)85(132)44(5)96-81(128)63(39-134)105-70(117)42(3)87/h8-11,14-17,20-23,35-36,41-45,54-65,69,92-93,110-111,133-135H,12-13,18-19,24-34,37-40,87H2,1-7H3,(H2,88,112)(H,94,119)(H,95,131)(H,96,128)(H,97,125)(H,98,124)(H,99,123)(H,100,127)(H,101,129)(H,102,121)(H,103,120)(H,104,130)(H,105,117)(H,106,118)(H,107,126)(H,108,122)(H,113,114)(H,115,116)(H4,89,90,91)/t42-,43-,44-,45+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,69-/m0/s1

Standard InChI Key:  HFLGKAMEZPGPCA-HJGMZIALSA-N

Alternative Forms

1. Parent:

   

   ALA1240699

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1975.34

Molecular Weight (Monoisotopic): 1973.8045

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References

1. Heinis C, Rutherford T, Freund S, Winter G..  (2009)  Phage-encoded combinatorial chemical libraries based on bicyclic peptides.,  5  (7): [PMID:19483697] [10.1038/nchembio.184]

Source

Source(1):

• Scientific Literature