2-[3-(2-amino-3-hydroxy-4-methyl-pentanoylamino)-propylamino]-3-{3,4-Bis-(tert-butyl-dimethyl-silanyloxy)-5-[3-(4-methoxy-benzyl)-2,4-dioxo-3,4dihydro-2H-pyrimidin-1-yl]-tetrahydro-furan-2-yl}-3-hydroxy-propionic acid tert-butyl ester

ID: ALA2111749

PubChem CID: 71456169

Max Phase: Preclinical

Molecular Formula: C44H77N5O11Si2

Molecular Weight: 908.30

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(O)C(C)C)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/C44H77N5O11Si2/c1-27(2)33(51)31(45)38(53)47-24-17-23-46-32(40(54)58-42(3,4)5)34(52)35-36(59-61(13,14)43(6,7)8)37(60-62(15,16)44(9,10)11)39(57-35)48-25-22-30(50)49(41(48)55)26-28-18-20-29(56-12)21-19-28/h18-22,25,27,31-37,39,46,51-52H,17,23-24,26,45H2,1-16H3,(H,47,53)/t31-,32+,33?,34-,35?,36-,37-,39-/m1/s1

Standard InChI Key:  BLCCHVKMUXIXCX-WGXYGSRRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2111749

   tert-butyl (2S,3R)-2-[3-[[(2R)-2-amino-3-hydroxy-4-methylpentanoyl]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: 908.30

Molecular Weight (Monoisotopic): 907.5158

AlogP: ┄

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HBA: ┄

HBD: ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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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