Vancomycin derivative (epivancomycin linked with additional amino sugar)

ID: ALA2374170

PubChem CID: 73351866

Max Phase: Preclinical

Molecular Formula: C75H92Cl2N10O25

Molecular Weight: 1604.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@](C)(C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](C[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Standard InChI:  InChI=1S/C75H92Cl2N10O25/c1-28(2)15-42(81-8)65(98)85-57-58(93)33-11-14-47(41(77)18-33)109-49-20-34-19-48(61(49)112-71-62(60(95)59(94)50(27-88)110-71)111-52-26-74(6,80)64(97)30(4)107-52)108-46-13-10-31(17-40(46)76)39(23-36-25-73(5,79)63(96)29(3)106-36)75(7)72(105)86-56(70(103)104)38-21-35(89)22-45(91)53(38)37-16-32(9-12-44(37)90)54(69(102)87-75)84-67(100)55(34)83-66(99)43(24-51(78)92)82-68(57)101/h9-14,16-22,28-30,36,39,42-43,50,52,54-60,62-64,71,81,88-91,93-97H,15,23-27,79-80H2,1-8H3,(H2,78,92)(H,82,101)(H,83,99)(H,84,100)(H,85,98)(H,86,105)(H,87,102)(H,103,104)/t29-,30-,36-,39+,42+,43-,50+,52+,54+,55+,56-,57+,58+,59+,60-,62+,63-,64-,71-,73-,74-,75-/m0/s1

Standard InChI Key:  VQUCZXFKZZZTDO-WKGSOTRXSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2374170

   VANCOMYCIN DERIVATIVE (EPIVANCOMYCIN LINKED WITH ADDITIONAL AMINO SUGAR)

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1604.51

Molecular Weight (Monoisotopic): 1602.5612

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. Chu DT, Plattner JJ, Katz L..  (1996)  New directions in antibacterial research.,  39  (20): [PMID:8831751] [10.1021/jm960294s]

Source

Source(1):

• Scientific Literature