4-(2,4,4-trimethylpentan-2-yl)phenyl benzoate

ID: ALA3134408

Chembl Id: CHEMBL3134408

PubChem CID: 5226279

Max Phase: Preclinical

Molecular Formula: C21H26O2

Molecular Weight: 310.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)CC(C)(C)c1ccc(OC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C21H26O2/c1-20(2,3)15-21(4,5)17-11-13-18(14-12-17)23-19(22)16-9-7-6-8-10-16/h6-14H,15H2,1-5H3

Standard InChI Key:  KZFMZVOXCGBLGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3134408

   4-(1,1,3,3-Tetramethylbutyl)phenyl benzoate

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: 310.44

Molecular Weight (Monoisotopic): 310.1933

AlogP: 5.62

#Rotatable Bonds: 4

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.66

CX LogD: 6.66

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -0.69

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