(S)-2-((3S,6S,9S,12S)-12-((1H-imidazol-5-yl)methyl)-1-((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-15-isopropyl-12-(2-(methylthio)ethyl)-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecane)pyrrolidin-2-yl)-3-(4-aminobutyl)-6-((R)-1-hydroxyethyl)-9-methyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)pentanediamide

ID: ALA1084459

PubChem CID: 46833085

Max Phase: Preclinical

Molecular Formula: C93H162N28O19S

Molecular Weight: 2008.56

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

Standard InChI:  InChI=1S/C93H162N28O19S/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-37-73(125)107-56(6)78(127)110-64(33-28-42-103-92(97)98)80(129)115-68(47-54(2)3)90(139)120-44-30-35-70(120)86(135)112-65(34-29-43-104-93(99)100)82(131)119-76(59(9)123)89(138)113-66(40-46-141-10)83(132)117-74(55(4)5)87(136)116-69(49-61-51-102-53-106-61)91(140)121-45-31-36-71(121)85(134)111-63(32-26-27-41-94)81(130)118-75(58(8)122)88(137)108-57(7)79(128)114-67(48-60-50-101-52-105-60)84(133)109-62(77(96)126)38-39-72(95)124/h50-59,62-71,74-76,122-123H,11-49,94H2,1-10H3,(H2,95,124)(H2,96,126)(H,101,105)(H,102,106)(H,107,125)(H,108,137)(H,109,133)(H,110,127)(H,111,134)(H,112,135)(H,113,138)(H,114,128)(H,115,129)(H,116,136)(H,117,132)(H,118,130)(H,119,131)(H4,97,98,103)(H4,99,100,104)/t56-,57-,58+,59+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,74-,75-,76-/m0/s1

Standard InChI Key:  CMFWZWHZAZBNGE-VAXICUDCSA-N

Molfile:  

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 82137  1  0
130 30  1  0
 25130  1  0
138 89  1  0
 88138  1  0
139 93  1  0
 96139  1  0
 40131  1  1
140 97  1  0
 91140  1  0
127 29  1  0
 35127  1  0
102141  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1084459

   stearoyl-Ala-Arg-Leu-Pro-Arg-Thr-Met-Val-His-Pro-Lys-Thr-Ala-His-Gln-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: 2008.56

Molecular Weight (Monoisotopic): 2007.2292

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