Everninomiein analogue

ID: ALA436780

PubChem CID: 44273231

Max Phase: Preclinical

Molecular Formula: C75H106Cl2N2O39

Molecular Weight: 1730.55

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]2OCCNC(C)=O)[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)([N+](=O)[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/C75H106Cl2N2O39/c1-28-19-36(81)20-37(82)45(28)65(87)107-41-26-101-75(64-56(41)99-27-100-64)115-42-25-98-67(59(55(42)116-75)97-18-17-78-35(8)80)113-68-58(95-15)50(85)54(40(108-68)24-92-12)111-70-72(10,89)63(53(93-13)31(4)105-70)112-69-60(86)73(11)62(34(7)104-69)117-74(118-73)22-38(83)51(32(5)114-74)109-43-21-39(106-44-23-71(9,79(90)91)61(96-16)33(6)103-44)52(30(3)102-43)110-66(88)46-29(2)47(76)49(84)48(77)57(46)94-14/h19-20,30-34,38-44,50-56,58-64,67-70,81-86,89H,17-18,21-27H2,1-16H3,(H,78,80)/t30-,31-,32-,33+,34-,38-,39-,40-,41-,42+,43+,44+,50+,51-,52-,53+,54-,55-,56+,58+,59-,60-,61+,62-,63+,64-,67+,68+,69+,70+,71+,72-,73-,74-,75-/m1/s1

Standard InChI Key:  OPNQGLFTZUOZET-YAFDWNDBSA-N

Molfile:  

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M  CHG  2  11   1  73  -1
M  END

Alternative Forms

1. Parent:

   

   ALA436780

   [(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'aR)-7'-(2-acetamidoethoxy)-7-(2,4-dihydroxy-6-methylbenzoyl)oxyspiro[3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4,2'-4,6,7,7a-t

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: 1730.55

Molecular Weight (Monoisotopic): 1728.5750

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