[6-(4-bromophenyl)sulfonyloxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-xanthen-3-yl] 4-bromobenzenesulfonate

ID: ALA4783237

Chembl Id: CHEMBL4783237

PubChem CID: 162664503

Max Phase: Preclinical

Molecular Formula: C36H32Br2O10S2

Molecular Weight: 848.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(OS(=O)(=O)c2ccc(Br)cc2)cc2oc3cc(OS(=O)(=O)c4ccc(Br)cc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C

Standard InChI:  InChI=1S/C36H32Br2O10S2/c1-20(2)6-16-26-28(47-49(41,42)24-12-8-22(37)9-13-24)18-30-33(34(26)39)35(40)32-27(17-7-21(3)4)36(45-5)31(19-29(32)46-30)48-50(43,44)25-14-10-23(38)11-15-25/h6-15,18-19,39H,16-17H2,1-5H3

Standard InChI Key:  VRNJOSHFMBJGRN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783237

   ---

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: 848.58

Molecular Weight (Monoisotopic): 845.9804

AlogP: 8.74

#Rotatable Bonds: 11

Polar Surface Area: 146.41

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.56

CX Basic pKa:

CX LogP: 10.58

CX LogD: 10.35

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.08

Np Likeness Score: 0.79

References

1. Boonnak N,Chantrapromma S,Sathirakul K,Kaewpiboon C.  (2020)  Modified tetra-oxygenated xanthones analogues as anti-MRSA and P. aeruginosa agent and their synergism with vancomycin.,  30  (20): [PMID:32795625] [10.1016/j.bmcl.2020.127494]

Source

Source(1):

• Scientific Literature