benzyl 4-(2,4-bis(benzyloxy)-6-pentylbenzoyloxy)-2-hydroxy-6-pentylbenzoate

ID: ALA3134415

Chembl Id: CHEMBL3134415

PubChem CID: 76314922

Max Phase: Preclinical

Molecular Formula: C45H48O7

Molecular Weight: 700.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCc1cc(OC(=O)c2c(CCCCC)cc(OCc3ccccc3)cc2OCc2ccccc2)cc(O)c1C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C45H48O7/c1-3-5-10-24-36-27-39(28-40(46)42(36)44(47)51-32-35-22-16-9-17-23-35)52-45(48)43-37(25-11-6-4-2)26-38(49-30-33-18-12-7-13-19-33)29-41(43)50-31-34-20-14-8-15-21-34/h7-9,12-23,26-29,46H,3-6,10-11,24-25,30-32H2,1-2H3

Standard InChI Key:  ADMNAZSMZVUALP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3134415

   Benzyl 2-hydroxy-6-pentyl-4-[2-pentyl-4,6-bis(phenylmethoxy)benzoyl]oxybenzoate

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: 700.87

Molecular Weight (Monoisotopic): 700.3400

AlogP: 10.59

#Rotatable Bonds: 19

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: 9.29

CX Basic pKa: ┄

CX LogP: 13.43

CX LogD: 13.42

Aromatic Rings: 5

Heavy Atoms: 52

QED Weighted: 0.05

Np Likeness Score: 0.16

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