2-[3-(2-Benzyloxycarbonylamino-3-hydroxy-butyrylamino)-propylamino]-3-{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: ALA384252

PubChem CID: 44341542

Max Phase: Preclinical

Molecular Formula: C50H79N5O13Si2

Molecular Weight: 1014.38

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(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/C50H79N5O13Si2/c1-32(56)37(53-46(61)64-31-34-20-17-16-18-21-34)43(59)52-28-19-27-51-38(45(60)66-48(2,3)4)39(58)40-41(67-69(12,13)49(5,6)7)42(68-70(14,15)50(8,9)10)44(65-40)54-29-26-36(57)55(47(54)62)30-33-22-24-35(63-11)25-23-33/h16-18,20-26,29,32,37-42,44,51,56,58H,19,27-28,30-31H2,1-15H3,(H,52,59)(H,53,61)/t32?,37-,38+,39-,40?,41-,42-,44-/m1/s1

Standard InChI Key:  JXGSPNMTEVRDAE-CDLVQHRWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA384252

   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-2-(phenylmethoxycarbonylamino)butanoyl]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: 1014.38

Molecular Weight (Monoisotopic): 1013.5213

AlogP: ┄

#Rotatable Bonds: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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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