(6S,9S,12S,15S,18S,21S)-12-((1H-imidazol-5-yl)methyl)-21-((S)-2-((S)-2-acetamido-6-aminohexanamido)-3-(1H-indol-3-yl)propanamido)-1-amino-9-(4-aminobutyl)-6-carbamoyl-15-(carboxymethyl)-18-(3-guanidinopropyl)-1-imino-8,11,14,17,20-pentaoxo-2,7,10,13,16,19-hexaazatricosan-23-oic acid

ID: ALA1917257

Chembl Id: CHEMBL1917257

PubChem CID: 57397403

Max Phase: Preclinical

Molecular Formula: C51H80N20O13

Molecular Weight: 1181.33

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](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O

Standard InChI:  InChI=1S/C51H80N20O13/c1-27(72)64-33(12-4-6-16-52)43(78)68-36(20-28-24-62-31-11-3-2-10-30(28)31)46(81)71-38(22-40(73)74)48(83)67-35(15-9-19-61-51(57)58)45(80)70-39(23-41(75)76)49(84)69-37(21-29-25-59-26-63-29)47(82)66-34(13-5-7-17-53)44(79)65-32(42(54)77)14-8-18-60-50(55)56/h2-3,10-11,24-26,32-39,62H,4-9,12-23,52-53H2,1H3,(H2,54,77)(H,59,63)(H,64,72)(H,65,79)(H,66,82)(H,67,83)(H,68,78)(H,69,84)(H,70,80)(H,71,81)(H,73,74)(H,75,76)(H4,55,56,60)(H4,57,58,61)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  MHJNOIZWZOMBEM-FDISYFBBSA-N

Alternative Forms

1. Parent:

   

   ALA1917257

   Ac-Lys-Trp-Asp-Arg-Asp-His-Lys-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: 1181.33

Molecular Weight (Monoisotopic): 1180.6214

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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