(2S,3R)-2-[3-((R)-2-Amino-3-hydroxy-butyrylamino)-propylamino]-3-{(R)-3,4-bis-(tert-butyl-dimethyl-silanyloxy)-5-[3-(4-methoxy-benzyl)-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl]-tetrahydro-furan-2-yl}-3-hydroxy-propionic acid tert-butyl ester

ID: ALA114140

PubChem CID: 44341533

Max Phase: Preclinical

Molecular Formula: C42H73N5O11Si2

Molecular Weight: 880.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@H](N)C(C)O)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1

Standard InChI:  InChI=1S/C42H73N5O11Si2/c1-26(48)30(43)36(51)45-23-16-22-44-31(38(52)56-40(2,3)4)32(50)33-34(57-59(12,13)41(5,6)7)35(58-60(14,15)42(8,9)10)37(55-33)46-24-21-29(49)47(39(46)53)25-27-17-19-28(54-11)20-18-27/h17-21,24,26,30-35,37,44,48,50H,16,22-23,25,43H2,1-15H3,(H,45,51)/t26?,30-,31+,32-,33?,34-,35-,37-/m1/s1

Standard InChI Key:  LBILZPBCGSUMFB-YOQXKUTKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA114140

   tert-butyl (2S,3R)-2-[3-[[(2R)-2-amino-3-hydroxybutanoyl]amino]propylamino]-3-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoate

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: 880.24

Molecular Weight (Monoisotopic): 879.4845

AlogP: ┄

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HBA: ┄

HBD: ┄

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#RO5 Violations (Lipinski): ┄

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CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Yamashita A, Norton E, Petersen PJ, Rasmussen BA, Singh G, Yang Y, Mansour TS, Ho DM..  (2003)  Muraymycins, novel peptidoglycan biosynthesis inhibitors: synthesis and SAR of their analogues.,  13  (19): [PMID:12951123] [10.1016/s0960-894x(03)00671-1]

Source

Source(1):

• Scientific Literature