(S)-N-((6S,9S,12S,15S)-1-amino-15-carbamoyl-9-((R)-1-hydroxyethyl)-1-imino-16-methyl-12-(2-(methylthio)ethyl)-7,10,13-trioxo-2,8,11,14-tetraazaheptadecan-6-yl)-1-((S)-2-((S)-5-guanidino-2-((S)-2-stearamidopropanamido)pentanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamide

ID: ALA1084041

PubChem CID: 46833970

Max Phase: Preclinical

Molecular Formula: C58H109N15O10S

Molecular Weight: 1208.67

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(N)=O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C58H109N15O10S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-46(75)66-39(6)50(77)67-41(27-24-32-64-57(60)61)51(78)70-44(36-37(2)3)56(83)73-34-26-29-45(73)54(81)68-42(28-25-33-65-58(62)63)52(79)72-48(40(7)74)55(82)69-43(31-35-84-8)53(80)71-47(38(4)5)49(59)76/h37-45,47-48,74H,9-36H2,1-8H3,(H2,59,76)(H,66,75)(H,67,77)(H,68,81)(H,69,82)(H,70,78)(H,71,80)(H,72,79)(H4,60,61,64)(H4,62,63,65)/t39-,40+,41-,42-,43-,44-,45-,47-,48-/m0/s1

Standard InChI Key:  KQSGPVUCOMMTLZ-CLYXXFQOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1084041

   stearoyl-Ala-Arg-Leu-Pro-Arg-Thr-Met-Val-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: 1208.67

Molecular Weight (Monoisotopic): 1207.8203

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