Muraymycin analogue

ID: ALA426348

PubChem CID: 44341497

Max Phase: Preclinical

Molecular Formula: C63H103N11O17Si2

Molecular Weight: 1342.75

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](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)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/C63H103N11O17Si2/c1-38(2)45(56(80)87-37-41-24-20-19-21-25-41)70-59(82)68-43(26-22-32-67-58(64)71-74(84)85)53(78)69-46(48(76)39(3)4)54(79)66-34-23-33-65-47(57(81)89-61(5,6)7)49(77)50-51(90-92(15,16)62(8,9)10)52(91-93(17,18)63(11,12)13)55(88-50)72-35-31-44(75)73(60(72)83)36-40-27-29-42(86-14)30-28-40/h19-21,24-25,27-31,35,38-39,43,45-52,55,65,76-77H,22-23,26,32-34,36-37H2,1-18H3,(H,66,79)(H,69,78)(H3,64,67,71)(H2,68,70,82)/t43-,45-,46+,47-,48?,49+,50?,51+,52+,55+/m0/s1

Standard InChI Key:  UYWCRFNPHDPIEK-XUOFQHPHSA-N

Molfile:  

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M  CHG  2   9   1  35  -1
M  END

Alternative Forms

1. Parent:

   

   ALA426348

   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: 1342.75

Molecular Weight (Monoisotopic): 1341.7072

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