(2R,3S,6S,9S,12S,15S,18R,21S,27S)-6-((1H-indol-3-yl)methyl)-9-(2-amino-2-oxoethyl)-3-((S)-2-((R)-1-(2-amino-2-oxoethylamino)-3-mercapto-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-27-((5S,11R,14R)-14-amino-5-((S)-1-hydroxyethyl)-11-(mercaptomethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecanamido)-15,21-bis(3-guanidinopropyl)-2-hydroxy-12-isopropyl-18-(mercaptomethyl)-5,8,11,14,17,20,23,26-octaoxo-4,7,10,13,16,19,22,25-octaazatriacontan-30-oic acid

ID: ALA1240700

Chembl Id: CHEMBL1240700

Max Phase: Preclinical

Molecular Formula: C70H112N26O22S3

Molecular Weight: 1766.03

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](C)N)[C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C70H112N26O22S3/c1-31(2)53(67(117)89-42(22-47(72)99)62(112)88-41(21-35-23-80-37-12-7-6-11-36(35)37)63(113)95-55(34(5)98)68(118)96-20-10-15-46(96)65(115)92-44(29-120)58(108)81-24-48(73)100)94-61(111)39(14-9-19-79-70(76)77)87-64(114)45(30-121)91-60(110)38(13-8-18-78-69(74)75)85-49(101)25-82-57(107)40(16-17-52(104)105)86-50(102)26-84-66(116)54(33(4)97)93-51(103)27-83-59(109)43(28-119)90-56(106)32(3)71/h6-7,11-12,23,31-34,38-46,53-55,80,97-98,119-121H,8-10,13-22,24-30,71H2,1-5H3,(H2,72,99)(H2,73,100)(H,81,108)(H,82,107)(H,83,109)(H,84,116)(H,85,101)(H,86,102)(H,87,114)(H,88,112)(H,89,117)(H,90,106)(H,91,110)(H,92,115)(H,93,103)(H,94,111)(H,95,113)(H,104,105)(H4,74,75,78)(H4,76,77,79)/t32-,33+,34-,38+,39+,40+,41+,42+,43+,44+,45+,46+,53+,54+,55+/m1/s1

Standard InChI Key:  YKZKODLTIIYGAU-KTWGUHOGSA-N

Alternative Forms

1. Parent:

   

   ALA1240700

   ---

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: 1766.03

Molecular Weight (Monoisotopic): 1764.7607

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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