Muraymycin analogue

ID: ALA263684

PubChem CID: 44341496

Max Phase: Preclinical

Molecular Formula: C56H98N10O14Si2

Molecular Weight: 1191.63

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](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@H](C(=O)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/C56H98N10O14Si2/c1-33(2)31-38(62-47(70)37(21-19-27-61-51(57)58)63-52(74)64-40(34(3)4)49(71)72)46(69)60-29-20-28-59-41(50(73)78-54(5,6)7)42(68)43-44(79-81(15,16)55(8,9)10)45(80-82(17,18)56(11,12)13)48(77-43)65-30-26-39(67)66(53(65)75)32-35-22-24-36(76-14)25-23-35/h22-26,30,33-34,37-38,40-45,48,59,68H,19-21,27-29,31-32H2,1-18H3,(H,60,69)(H,62,70)(H,71,72)(H4,57,58,61)(H2,63,64,74)/t37-,38+,40-,41-,42+,43?,44+,45+,48+/m0/s1

Standard InChI Key:  QMQAFSKODGTMCB-LYBBZQLKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA263684

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

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: 1191.63

Molecular Weight (Monoisotopic): 1190.6803

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

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