(6S,12S,18S,43S)-1-amino-6-((S)-2-((S)-1-((S)-3-amino-1-carboxy-3-oxopropylamino)-5-(3-methylguanidino)-1-oxopentan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-benzyl-9-butyl-18-(4-hydroxybenzyl)-1-imino-12-isobutyl-15-methyl-8,11,14,17,20,24,40,45-octaoxo-45-((trans)-4-(stearamidomethyl)cyclohexyl)-22,29,32,35-tetraoxa-2,7,10,13,16,19,25,39,44-nonaazapentatetracontane-43-carboxylic acid

ID: ALA4083670

PubChem CID: 137647003

Max Phase: Preclinical

Molecular Formula: C98H163N19O22

Molecular Weight: 1959.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1

Standard InChI:  InChI=1S/C98H163N19O22/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-38-82(120)108-64-70-39-43-71(44-40-70)86(124)113-76(93(131)132)47-48-83(121)104-51-30-54-136-56-58-138-59-57-137-55-31-52-105-84(122)65-139-66-85(123)109-78(61-68-41-45-72(118)46-42-68)90(128)116-98(5,63-69-32-24-23-25-33-69)95(135)115-77(60-67(3)4)89(127)110-73(34-10-8-2)87(125)112-75(36-28-49-106-96(100)101)92(130)117-53-29-37-80(117)91(129)111-74(35-27-50-107-97(102)103-6)88(126)114-79(94(133)134)62-81(99)119/h23-25,32-33,41-42,45-46,67,70-71,73-80,118H,7-22,26-31,34-40,43-44,47-66H2,1-6H3,(H2,99,119)(H,104,121)(H,105,122)(H,108,120)(H,109,123)(H,110,127)(H,111,129)(H,112,125)(H,113,124)(H,114,126)(H,115,135)(H,116,128)(H,131,132)(H,133,134)(H4,100,101,106)(H3,102,103,107)/t70-,71-,73?,74-,75-,76-,77-,78-,79-,80-,98?/m0/s1

Standard InChI Key:  NZBRLPJSHISOLM-GTVSCZOASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4083670

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1959.49

Molecular Weight (Monoisotopic): 1958.2220

AlogP: ┄

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HBA: ┄

HBD: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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References

1. Nishizawa N, Kanematsu-Yamaki Y, Funata M, Nagai H, Shimizu A, Fujita H, Sakamoto J, Takekawa S, Asami T..  (2017)  A potent neuromedin U receptor 2-selective alkylated peptide.,  27  (20): [PMID:28935264] [10.1016/j.bmcl.2017.09.019]

Source

Source(1):

• Scientific Literature