(2S,3R)-2-[3-((R)-2-Benzyloxycarbonylamino-3-hydroxy-4-methyl-pentanoylamino)-propylamino]-3-[(3R,4R,5R)-3,4-bis-(tert-butyl-dimethyl-silanyloxy)-5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-2-yl]-3-hydroxy-propionic acid

ID: ALA113984

PubChem CID: 44341653

Max Phase: Preclinical

Molecular Formula: C40H67N5O12Si2

Molecular Weight: 866.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(O)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCCN[C@H](C(=O)O)[C@@H](O)C1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C

Standard InChI:  InChI=1S/C40H67N5O12Si2/c1-24(2)29(47)27(44-38(53)54-23-25-17-14-13-15-18-25)34(49)42-21-16-20-41-28(36(50)51)30(48)31-32(56-58(9,10)39(3,4)5)33(57-59(11,12)40(6,7)8)35(55-31)45-22-19-26(46)43-37(45)52/h13-15,17-19,22,24,27-33,35,41,47-48H,16,20-21,23H2,1-12H3,(H,42,49)(H,44,53)(H,50,51)(H,43,46,52)/t27-,28+,29?,30-,31?,32-,33-,35-/m1/s1

Standard InChI Key:  NODXHPZICQAHJL-FFOBMGLGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA113984

   (2S,3R)-3-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxy-2-[3-[[(2R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]propanoic acid

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: 866.17

Molecular Weight (Monoisotopic): 865.4325

AlogP: ┄

#Rotatable Bonds: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

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