ID: ALA186798

Max Phase: Preclinical

Molecular Formula: C23H18O2

Molecular Weight: 326.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C/c2ccc(-c3ccccc3)cc2)CCc2cc(O)ccc21

Standard InChI:  InChI=1S/C23H18O2/c24-21-12-13-22-19(15-21)10-11-20(23(22)25)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,12-15,24H,10-11H2/b20-14+

Standard InChI Key:  NIBJMTYORMTMOV-XSFVSMFZSA-N

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

Properties

Molecular Weight: 326.39

Molecular Weight (Monoisotopic): 326.1307

AlogP: 5.27

#Rotatable Bonds: 2

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.94

CX Basic pKa:

CX LogP: 5.68

CX LogD: 5.57

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: 0.14

References

1. Yee SW, Simons C..  (2004)  Synthesis and CYP24 inhibitory activity of 2-substituted-3,4-dihydro-2H-naphthalen-1-one (tetralone) derivatives.,  14  (22): [PMID:15482941] [10.1016/j.bmcl.2004.08.040]

2. Yee SW, Jarno L, Gomaa MS, Elford C, Ooi LL, Coogan MP, McClelland R, Nicholson RI, Evans BA, Brancale A, Simons C..  (2005)  Novel tetralone-derived retinoic acid metabolism blocking agents: synthesis and in vitro evaluation with liver microsomal and MCF-7 CYP26A1 cell assays.,  48  (23): [PMID:16279770] [10.1021/jm0501681]

Source

Source(1):

• Scientific Literature