(2R,5S,8S,11S,14S,17S)-1-((S)-2-((5R,8S,14S,17S,20S)-17-((1H-indol-3-yl)methyl)-1-amino-8-((R)-1-hydroxyethyl)-14-(hydroxymethyl)-5-(mercaptomethyl)-22-methyl-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazatricosan-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: ALA1240697

Chembl Id: CHEMBL1240697

PubChem CID: 52948030

Max Phase: Preclinical

Molecular Formula: C77H118N26O23S3

Molecular Weight: 1872.15

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C77H118N26O23S3/c1-36(2)23-45(66(117)93-47(25-40-28-87-42-16-9-8-15-41(40)42)68(119)97-50(31-104)62(113)89-30-58(109)102-60(38(4)106)74(125)100-52(33-127)63(114)88-29-57(80)108)96-73(124)55-19-12-22-103(55)75(126)54(35-129)101-69(120)48(26-56(79)107)94-65(116)44(18-11-21-86-77(83)84)90-67(118)46(24-39-13-6-5-7-14-39)92-64(115)43(17-10-20-85-76(81)82)91-70(121)49(27-59(110)111)95-71(122)51(32-105)98-72(123)53(34-128)99-61(112)37(3)78/h5-9,13-16,28,36-38,43-55,60,87,104-106,127-129H,10-12,17-27,29-35,78H2,1-4H3,(H2,79,107)(H2,80,108)(H,88,114)(H,89,113)(H,90,118)(H,91,121)(H,92,115)(H,93,117)(H,94,116)(H,95,122)(H,96,124)(H,97,119)(H,98,123)(H,99,112)(H,100,125)(H,101,120)(H,102,109)(H,110,111)(H4,81,82,85)(H4,83,84,86)/t37-,38+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-/m0/s1

Standard InChI Key:  SYPVWRFLOBCZKO-MELGYJOSSA-N

Alternative Forms

1. Parent:

   

   ALA1240697

   H-Ala-Cys-Ser-Asp-Arg-Phe-Arg-Asn-Cys-Pro-Leu-Trp-Ser-Gly-Thr-Cys-Gly-NH2

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: 1872.15

Molecular Weight (Monoisotopic): 1870.8025

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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