Muraymycin analogue

ID: ALA436779

PubChem CID: 44341498

Max Phase: Preclinical

Molecular Formula: C61H99N11O17Si2

Molecular Weight: 1314.69

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(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/C61H99N11O17Si2/c1-37(2)44(54(78)85-36-40-23-19-18-20-24-40)68-57(80)66-42(25-21-31-65-56(62)69-72(82)83)51(76)67-45(38(3)73)52(77)64-33-22-32-63-46(55(79)87-59(4,5)6)47(75)48-49(88-90(14,15)60(7,8)9)50(89-91(16,17)61(10,11)12)53(86-48)70-34-30-43(74)71(58(70)81)35-39-26-28-41(84-13)29-27-39/h18-20,23-24,26-30,34,37-38,42,44-50,53,63,73,75H,21-22,25,31-33,35-36H2,1-17H3,(H,64,77)(H,67,76)(H3,62,65,69)(H2,66,68,80)/t38?,42-,44-,45+,46-,47+,48?,49+,50+,53+/m0/s1

Standard InChI Key:  DCTZOQVQVDVARD-ZSCGSBNKSA-N

Molfile:  

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M  CHG  2   9   1  34  -1
M  END

Alternative Forms

1. Parent:

   

   ALA436779

   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: 1314.69

Molecular Weight (Monoisotopic): 1313.6759

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