(S)-N1-((S)-1-amino-1-oxopropan-2-yl)-2-((S)-2-((S)-1-((6S,9S,12S,15S,18S,21S,24S)-18,21-bis((1H-imidazol-5-yl)methyl)-1,28-diamino-6-((S)-1-((S)-2-((S)-5-guanidino-2-((2S,3R)-3-hydroxy-2-stearamidobutanamido)pentanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamido)-9-((R)-1-hydroxyethyl)-1-imino-15-isobutyl-12-(2-(methylthio)ethyl)-7,10,13,16,19,22-hexaoxo-2,8,11,14,17,20,23-heptaazaoctacosanecarbonyl)pyrrolidine-2-carboxamido)propanamido)pentanediamide

ID: ALA2368754

PubChem CID: 46833084

Max Phase: Preclinical

Molecular Formula: C94H164N28O19S

Molecular Weight: 2022.59

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C94H164N28O19S/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-37-75(126)119-76(59(8)123)89(138)112-63(33-28-42-104-93(98)99)81(130)118-71(48-56(4)5)92(141)122-45-31-36-73(122)88(137)111-64(34-29-43-105-94(100)101)83(132)120-77(60(9)124)90(139)113-66(40-46-142-10)82(131)115-68(47-55(2)3)84(133)116-70(50-62-52-103-54-107-62)86(135)117-69(49-61-51-102-53-106-61)85(134)114-67(32-26-27-41-95)91(140)121-44-30-35-72(121)87(136)109-58(7)79(128)110-65(38-39-74(96)125)80(129)108-57(6)78(97)127/h51-60,63-73,76-77,123-124H,11-50,95H2,1-10H3,(H2,96,125)(H2,97,127)(H,102,106)(H,103,107)(H,108,129)(H,109,136)(H,110,128)(H,111,137)(H,112,138)(H,113,139)(H,114,134)(H,115,131)(H,116,133)(H,117,135)(H,118,130)(H,119,126)(H,120,132)(H4,98,99,104)(H4,100,101,105)/t57-,58-,59+,60+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,76-,77-/m0/s1

Standard InChI Key:  MXJPLSNZSUCLJG-CLFMSKRRSA-N

Molfile:  

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  7123  2  0
137 66  1  0
 69137  1  0
 28128  2  0
138 70  1  0
 64138  1  0
121  7  1  0
 13121  1  0
 76139  1  0
129 29  1  0
 24129  1  0
140 84  1  0
 80140  1  0
  4124  1  0
124  8  1  0
 94141  1  0
 35130  1  6
 31130  1  0
142 96  1  0
 91142  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2368754

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

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2022.59

Molecular Weight (Monoisotopic): 2021.2448

AlogP: ┄

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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