(2R,5S,8S,11S,14S)-1-((S)-2-((2S,3S)-1-((S)-1-((2S,3S)-1-((S)-1-((S)-2-((R)-1-(2-amino-2-oxoethylamino)-3-mercapto-1-oxopropan-2-ylcarbamoyl)pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-ylamino)-3-methyl-1-oxopentan-2-ylamino)-4-carboxy-1-oxobutan-2-ylamino)-3-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-14-((2S,3R)-2-((S)-2-((R)-2-((S)-2-aminopropanamido)-3-mercaptopropanamido)-3-hydroxypropanamido)-3-hydroxybutanamido)-8,11-bis(3-guanidinopropyl)-5-(4-hydroxybenzyl)-2-(mercaptomethyl)-1,4,7,10,13-pentaoxo-3,6,9,12-tetraazaheptadecan-17-oic acid

ID: ALA2368927

Chembl Id: CHEMBL2368927

PubChem CID: 73345352

Max Phase: Preclinical

Molecular Formula: C83H130N24O24S3

Molecular Weight: 1944.30

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C83H130N24O24S3/c1-7-41(3)63(78(128)98-53(35-45-16-10-9-11-17-45)80(130)106-32-14-20-58(106)75(125)101-55(38-132)67(117)92-36-60(85)111)103-71(121)51(27-29-62(114)115)95-77(127)64(42(4)8-2)104-76(126)59-21-15-33-107(59)81(131)57(40-134)102-72(122)52(34-46-22-24-47(110)25-23-46)97-69(119)49(19-13-31-91-83(88)89)93-68(118)48(18-12-30-90-82(86)87)94-70(120)50(26-28-61(112)113)96-79(129)65(44(6)109)105-73(123)54(37-108)99-74(124)56(39-133)100-66(116)43(5)84/h9-11,16-17,22-25,41-44,48-59,63-65,108-110,132-134H,7-8,12-15,18-21,26-40,84H2,1-6H3,(H2,85,111)(H,92,117)(H,93,118)(H,94,120)(H,95,127)(H,96,129)(H,97,119)(H,98,128)(H,99,124)(H,100,116)(H,101,125)(H,102,122)(H,103,121)(H,104,126)(H,105,123)(H,112,113)(H,114,115)(H4,86,87,90)(H4,88,89,91)/t41-,42-,43-,44+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-,64-,65-/m0/s1

Standard InChI Key:  MRHOQWMKYGJTRH-ZJBQGHDSSA-N

Alternative Forms

1. Parent:

   

   ALA2368927

   H-Ala-Cys-Ser-Thr-Glu-Arg-Arg-Tyr-Cys-Pro-Ile-Glu-Ile-Phe-Pro-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: 1944.30

Molecular Weight (Monoisotopic): 1942.8852

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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