2-[3-(2-Benzyloxycarbonylamino-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: ALA2111748

PubChem CID: 71456168

Max Phase: Preclinical

Molecular Formula: C52H83N5O13Si2

Molecular Weight: 1042.43

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](NC(=O)OCc4ccccc4)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/C52H83N5O13Si2/c1-33(2)40(59)38(55-48(63)66-32-35-21-18-17-19-22-35)45(61)54-29-20-28-53-39(47(62)68-50(3,4)5)41(60)42-43(69-71(13,14)51(6,7)8)44(70-72(15,16)52(9,10)11)46(67-42)56-30-27-37(58)57(49(56)64)31-34-23-25-36(65-12)26-24-34/h17-19,21-27,30,33,38-44,46,53,59-60H,20,28-29,31-32H2,1-16H3,(H,54,61)(H,55,63)/t38-,39+,40?,41-,42?,43-,44-,46-/m1/s1

Standard InChI Key:  CWHWOLMDAYSUJX-ICEDJJSHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2111748

   tert-butyl (2S,3R)-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-hydroxy-2-[3-[[(2R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]propanoate

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: 1042.43

Molecular Weight (Monoisotopic): 1041.5526

AlogP: ┄

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HBA: ┄

HBD: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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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