Muraymycin analogue

ID: ALA413428

PubChem CID: 44341560

Max Phase: Preclinical

Molecular Formula: C63H103N11O16Si2

Molecular Weight: 1326.75

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](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)N[C@H](C(=O)OCc4ccccc4)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/C63H103N11O16Si2/c1-39(2)36-45(68-54(78)44(26-22-32-67-58(64)71-74(83)84)69-59(81)70-47(40(3)4)56(79)86-38-42-24-20-19-21-25-42)53(77)66-34-23-33-65-48(57(80)88-61(5,6)7)49(76)50-51(89-91(15,16)62(8,9)10)52(90-92(17,18)63(11,12)13)55(87-50)72-35-31-46(75)73(60(72)82)37-41-27-29-43(85-14)30-28-41/h19-21,24-25,27-31,35,39-40,44-45,47-52,55,65,76H,22-23,26,32-34,36-38H2,1-18H3,(H,66,77)(H,68,78)(H3,64,67,71)(H2,69,70,81)/t44-,45+,47-,48-,49+,50?,51+,52+,55+/m0/s1

Standard InChI Key:  PLNTWHXPLIDDDR-NPUPJVQGSA-N

Molfile:  

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M  CHG  2   9   1  34  -1
M  END

Alternative Forms

1. Parent:

   

   ALA413428

   benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-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-oxopropa

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: 1326.75

Molecular Weight (Monoisotopic): 1325.7123

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