(6S,9S,12S,15S)-12-((1H-imidazol-5-yl)methyl)-15-((S)-2-((3S,6S,9S,12S,20S)-3-((1H-indol-3-yl)methyl)-12-acetamido-6-(4-aminobutyl)-9-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentaazacycloicosane-20-carboxamido)-5-guanidinopentanamido)-1-amino-6-carbamoyl-9-(hydroxymethyl)-1-imino-8,11,14-trioxo-2,7,10,13-tetraazaheptadecan-17-oic acid

ID: ALA1917109

Chembl Id: CHEMBL1917109

PubChem CID: 56648400

Max Phase: Preclinical

Molecular Formula: C57H88N22O16

Molecular Weight: 1337.47

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C57H88N22O16/c1-29(82)70-40-22-44(83)65-17-7-5-13-36(73-50(90)38(20-30-24-68-33-11-3-2-10-32(30)33)75-48(88)35(12-4-6-16-58)74-55(95)43(27-81)79-52(40)92)47(87)72-37(15-9-19-67-57(62)63)49(89)77-41(23-45(84)85)53(93)76-39(21-31-25-64-28-69-31)51(91)78-42(26-80)54(94)71-34(46(59)86)14-8-18-66-56(60)61/h2-3,10-11,24-25,28,34-43,68,80-81H,4-9,12-23,26-27,58H2,1H3,(H2,59,86)(H,64,69)(H,65,83)(H,70,82)(H,71,94)(H,72,87)(H,73,90)(H,74,95)(H,75,88)(H,76,93)(H,77,89)(H,78,91)(H,79,92)(H,84,85)(H4,60,61,66)(H4,62,63,67)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  GVIYIPCLKVIWNB-IJXJCFDCSA-N

Alternative Forms

1. Parent:

   

   ALA1917109

   Ac-Asp(1)-Ser-Lys-Trp-Lys(1)-Arg-Asp-His-Ser-Arg-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: 1337.47

Molecular Weight (Monoisotopic): 1336.6749

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References

1. Khoo KK, Wilson MJ, Smith BJ, Zhang MM, Gulyas J, Yoshikami D, Rivier JE, Bulaj G, Norton RS..  (2011)  Lactam-stabilized helical analogues of the analgesic μ-conotoxin KIIIA.,  54  (21): [PMID:21962108] [10.1021/jm200839a]

Source

Source(1):

• Scientific Literature