(2R,5S,8S,11S,14S,17S)-1-((S)-2-((5R,8S,11S,14S,17S,20S)-1-amino-14-(2-carboxyethyl)-17-(carboxymethyl)-8-isobutyl-5-(mercaptomethyl)-11-methyl-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazahenicosan-20-ylcarbamoyl)pyrrolidin-1-yl)-5-(2-amino-2-oxoethyl)-17-((S)-2-((R)-2-((S)-2-aminopropanamido)-3-mercaptopropanamido)-3-hydroxypropanamido)-11-benzyl-8,14-bis(3-guanidinopropyl)-2-(mercaptomethyl)-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazanonadecan-19-oic acid

ID: ALA1240701

Chembl Id: CHEMBL1240701

Max Phase: Preclinical

Molecular Formula: C72H115N25O25S3

Molecular Weight: 1827.06

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](CS)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C72H115N25O25S3/c1-32(2)22-40(62(114)95-46(29-123)58(110)82-27-51(75)100)88-56(108)34(4)83-59(111)39(17-18-52(101)102)87-65(117)43(25-53(103)104)89-57(109)35(5)84-69(121)49-16-11-21-97(49)70(122)48(31-125)96-64(116)42(24-50(74)99)91-61(113)38(15-10-20-81-72(78)79)85-63(115)41(23-36-12-7-6-8-13-36)90-60(112)37(14-9-19-80-71(76)77)86-66(118)44(26-54(105)106)92-67(119)45(28-98)93-68(120)47(30-124)94-55(107)33(3)73/h6-8,12-13,32-35,37-49,98,123-125H,9-11,14-31,73H2,1-5H3,(H2,74,99)(H2,75,100)(H,82,110)(H,83,111)(H,84,121)(H,85,115)(H,86,118)(H,87,117)(H,88,108)(H,89,109)(H,90,112)(H,91,113)(H,92,119)(H,93,120)(H,94,107)(H,95,114)(H,96,116)(H,101,102)(H,103,104)(H,105,106)(H4,76,77,80)(H4,78,79,81)/t33-,34-,35-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1

Standard InChI Key:  IHCIVWJSOFPNDK-BKIIEESMSA-N

Alternative Forms

1. Parent:

   

   ALA1240701

   ---

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: 1827.06

Molecular Weight (Monoisotopic): 1825.7658

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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