(S)-2-((S)-2-((S)-2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-1-amino-6-((S)-1-((S)-2-((S)-5-guanidino-2-((S)-2-stearamidopropanamido)pentanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamido)-9-((R)-1-hydroxyethyl)-1-imino-12-isobutyl-15-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecane)pyrrolidine-2-carboxamido)-6-aminohexanamido)-3-(1H-imidazol-5-yl)propanamido)propanamido)-N1-((S)-1-amino-1-oxopropan-2-yl)pentanediamide

ID: ALA1084196

PubChem CID: 46890834

Max Phase: Preclinical

Molecular Formula: C93H162N28O18

Molecular Weight: 1960.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(N)=O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C93H162N28O18/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-38-74(124)107-58(9)78(126)110-64(34-29-42-103-92(97)98)82(130)116-69(47-55(4)5)90(138)120-44-31-36-71(120)87(135)113-65(35-30-43-104-93(99)100)83(131)119-76(60(11)122)89(137)115-67(46-54(2)3)85(133)118-75(56(6)7)88(136)117-70(49-62-51-102-53-106-62)91(139)121-45-32-37-72(121)86(134)112-63(33-27-28-41-94)81(129)114-68(48-61-50-101-52-105-61)84(132)109-59(10)79(127)111-66(39-40-73(95)123)80(128)108-57(8)77(96)125/h50-60,63-72,75-76,122H,12-49,94H2,1-11H3,(H2,95,123)(H2,96,125)(H,101,105)(H,102,106)(H,107,124)(H,108,128)(H,109,132)(H,110,126)(H,111,127)(H,112,134)(H,113,135)(H,114,129)(H,115,137)(H,116,130)(H,117,136)(H,118,133)(H,119,131)(H4,97,98,103)(H4,99,100,104)/t57-,58-,59-,60+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-,76-/m0/s1

Standard InChI Key:  IASABPMNXUTJQZ-KMWBONADSA-N

Molfile:  

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139 95  1  0
 90139  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1084196

   stearoyl-Ala-Arg-Leu-Pro-Arg-Thr-Leu-Val-His-Pro-Lys-His-Ala-Gln-Ala-NH2

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: 1960.50

Molecular Weight (Monoisotopic): 1959.2622

AlogP: ┄

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HBA: ┄

HBD: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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References

1. Matsubara T, Onishi A, Saito T, Shimada A, Inoue H, Taki T, Nagata K, Okahata Y, Sato T..  (2010)  Sialic acid-mimic peptides as hemagglutinin inhibitors for anti-influenza therapy.,  53  (11): [PMID:20476787] [10.1021/jm1002183]

Source

Source(1):

• Scientific Literature