benzyl 4-((2,4-bis(benzyloxy)benzoyl)oxy)-2-hydroxybenzoate

ID: ALA3134417

Chembl Id: CHEMBL3134417

PubChem CID: 76329404

Max Phase: Preclinical

Molecular Formula: C35H28O7

Molecular Weight: 560.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OCc1ccccc1)c1ccc(OC(=O)c2ccc(OCc3ccccc3)cc2OCc2ccccc2)cc1O

Standard InChI:  InChI=1S/C35H28O7/c36-32-20-29(17-18-30(32)34(37)41-24-27-14-8-3-9-15-27)42-35(38)31-19-16-28(39-22-25-10-4-1-5-11-25)21-33(31)40-23-26-12-6-2-7-13-26/h1-21,36H,22-24H2

Standard InChI Key:  HVNIYCBWPKERFP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3134417

   Benzyl 4-[2,4-bis(phenylmethoxy)benzoyl]oxy-2-hydroxybenzoate

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: 560.60

Molecular Weight (Monoisotopic): 560.1835

AlogP: 7.13

#Rotatable Bonds: 11

Polar Surface Area: 91.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.17

CX Basic pKa: ┄

CX LogP: 8.84

CX LogD: 8.84

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: -0.26

References

1. Lin H, Annamalai T, Bansod P, Tse-Dinh YC, Sun D..  (2013)  Synthesis and antibacterial evaluation of anziaic acid and analogues as topoisomerase I inhibitors.,  4  (12): [PMID:24363888] [10.1039/c3md00238a]

Source

Source(1):

• Scientific Literature