2-((3S,6S,9S,12S,20S)-3-((1H-imidazol-5-yl)methyl)-12-((S)-2-((S)-2-acetamido-6-aminohexanamido)-3-(1H-indol-3-yl)propanamido)-20-((S)-1-amino-5-guanidino-1-oxopentan-2-ylcarbamoyl)-9-(3-guanidinopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentaazacycloicosan-6-yl)acetic acid

ID: ALA1917113

Chembl Id: CHEMBL1917113

PubChem CID: 56643460

Max Phase: Preclinical

Molecular Formula: C51H78N20O12

Molecular Weight: 1163.31

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C51H78N20O12/c1-27(72)64-33(12-4-6-16-52)43(77)68-36(20-28-24-62-31-11-3-2-10-30(28)31)46(80)70-38-22-40(73)59-17-7-5-13-34(44(78)65-32(42(53)76)14-8-18-60-50(54)55)66-47(81)37(21-29-25-58-26-63-29)69-49(83)39(23-41(74)75)71-45(79)35(67-48(38)82)15-9-19-61-51(56)57/h2-3,10-11,24-26,32-39,62H,4-9,12-23,52H2,1H3,(H2,53,76)(H,58,63)(H,59,73)(H,64,72)(H,65,78)(H,66,81)(H,67,82)(H,68,77)(H,69,83)(H,70,80)(H,71,79)(H,74,75)(H4,54,55,60)(H4,56,57,61)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  GBVQMNKAEKZCID-FDISYFBBSA-N

Alternative Forms

1. Parent:

   

   ALA1917113

   Ac-Lys-Trp-Asp(1)-Arg-Asp-His-Lys(1)-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: 1163.31

Molecular Weight (Monoisotopic): 1162.6108

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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