4-((3,5-dihydroxybenzoyl)oxy)naphthalen-2-yl 3,4-dihydroxybenzoate

ID: ALA5088380

PubChem CID: 166632649

Max Phase: Preclinical

Molecular Formula: C24H16O8

Molecular Weight: 432.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Oc1cc(OC(=O)c2cc(O)cc(O)c2)c2ccccc2c1)c1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C24H16O8/c25-16-7-15(8-17(26)11-16)24(30)32-22-12-18(9-13-3-1-2-4-19(13)22)31-23(29)14-5-6-20(27)21(28)10-14/h1-12,25-28H

Standard InChI Key:  JSIRASBKXOPAHF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5088380

   ---

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: 432.38

Molecular Weight (Monoisotopic): 432.0845

AlogP: 4.10

#Rotatable Bonds: 4

Polar Surface Area: 133.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.35

CX Basic pKa: ┄

CX LogP: 5.07

CX LogD: 5.02

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.22

Np Likeness Score: 0.31

References

1. Huecas S, Araújo-Bazán L, Ruiz FM, Ruiz-Ávila LB, Martínez RF, Escobar-Peña A, Artola M, Vázquez-Villa H, Martín-Fontecha M, Fernández-Tornero C, López-Rodríguez ML, Andreu JM..  (2021)  Targeting the FtsZ Allosteric Binding Site with a Novel Fluorescence Polarization Screen, Cytological and Structural Approaches for Antibacterial Discovery.,  64  (9.0): [PMID:33908781] [10.1021/acs.jmedchem.0c02207]

Source

Source(1):

• Scientific Literature