(S)-1-((S)-2-((S)-2-((S)-1-((6S,9S,12S,15S,18S,21S,24S)-18-((1H-imidazol-5-yl)methyl)-1-amino-24-(4-aminobutyl)-6-((S)-1-((S)-2-((S)-5-guanidino-2-((S)-2-stearamidopropanamido)pentanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamido)-9-((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-15-isopropyl-12-(2-(methylthio)ethyl)-7,10,13,16,19,22-hexaoxo-2,8,11,14,17,20,23-heptaazapentacosane)pyrrolidine-2-carboxamido)propanamido)-5-amino-5-oxopentanoyl)pyrrolidine-2-carboxylic acid

ID: ALA1084457

PubChem CID: 46890836

Max Phase: Preclinical

Molecular Formula: C91H159N25O20S

Molecular Weight: 1955.50

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](CCSC)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C91H159N25O20S/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-38-72(120)102-56(6)75(121)104-60(33-27-43-99-90(94)95)77(123)110-66(49-54(2)3)88(134)115-46-30-36-69(115)83(129)105-61(34-28-44-100-91(96)97)78(124)113-74(58(8)118)85(131)106-62(41-48-137-9)79(125)112-73(55(4)5)84(130)109-65(50-59-51-98-53-101-59)80(126)111-67(52-117)81(127)108-63(32-25-26-42-92)86(132)114-45-29-35-68(114)82(128)103-57(7)76(122)107-64(39-40-71(93)119)87(133)116-47-31-37-70(116)89(135)136/h51,53-58,60-70,73-74,117-118H,10-50,52,92H2,1-9H3,(H2,93,119)(H,98,101)(H,102,120)(H,103,128)(H,104,121)(H,105,129)(H,106,131)(H,107,122)(H,108,127)(H,109,130)(H,110,123)(H,111,126)(H,112,125)(H,113,124)(H,135,136)(H4,94,95,99)(H4,96,97,100)/t56-,57-,58+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,73-,74-/m0/s1

Standard InChI Key:  NZHPUNJMHFLICL-ILJGZYANSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1084457

   stearoyl-Ala-Arg-Leu-Pro-Arg-Thr-Met-Val-His-Ser-Lys-Pro-Ala-Gln-Pro-OH

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: 1955.50

Molecular Weight (Monoisotopic): 1954.1914

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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