Everninomiein analogue

ID: ALA265197

PubChem CID: 44273230

Max Phase: Preclinical

Molecular Formula: C73H103Cl2NO37

Molecular Weight: 1657.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@](C)(NC(C)=O)[C@@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@@]1(C)O

Standard InChI:  InChI=1S/C73H103Cl2NO37/c1-26-17-34(78)18-35(79)43(26)63(85)102-39-24-96-73(62-55(39)94-25-95-62)110-40-23-93-65(49(83)54(40)111-73)108-66-57(91-15)48(82)53(38(103-66)22-88-12)106-68-70(10,87)61(52(89-13)29(4)100-68)107-67-58(84)71(11)60(32(7)99-67)112-72(113-71)20-36(80)50(30(5)109-72)104-41-19-37(101-42-21-69(9,76-33(8)77)59(92-16)31(6)98-42)51(28(3)97-41)105-64(86)44-27(2)45(74)47(81)46(75)56(44)90-14/h17-18,28-32,36-42,48-55,57-62,65-68,78-84,87H,19-25H2,1-16H3,(H,76,77)/t28-,29-,30-,31+,32-,36-,37-,38-,39-,40+,41+,42+,48+,49-,50-,51-,52+,53-,54-,55+,57+,58-,59+,60-,61+,62-,65+,66+,67+,68+,69+,70-,71-,72-,73-/m1/s1

Standard InChI Key:  IXDVSLXHNNLSNE-ZOOWCJGMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA265197

   [(2R,3R,4R,6S)-6-[(2R,2'R,3'S,3aR,4R,4'R,6S,7S,7aR)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(3aR,3'aS,4R,6'S,7R,7'R,7aS,7'aS)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7'-hydroxyspiro[3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4,2'-4,6,7,7a-tetrahydro-3a

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: 1657.50

Molecular Weight (Monoisotopic): 1655.5586

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. Ganguly AK, McCormick JL, Saksena AK, Das PR, Chan TM..  (1999)  Chemical modifications and structure activity studies of ziracin and related everninomicin antibiotics.,  9  (8): [PMID:10328315] [10.1016/s0960-894x(99)00163-8]

Source

Source(1):

• Scientific Literature