6-(4-Hydroxy-3-(2-hydroxyethyl)phenyl)naphthalen-2-ol

ID: ALA3330517

Chembl Id: CHEMBL3330517

PubChem CID: 118713046

Max Phase: Preclinical

Molecular Formula: C18H16O3

Molecular Weight: 280.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCCc1cc(-c2ccc3cc(O)ccc3c2)ccc1O

Standard InChI:  InChI=1S/C18H16O3/c19-8-7-16-10-14(4-6-18(16)21)12-1-2-15-11-17(20)5-3-13(15)9-12/h1-6,9-11,19-21H,7-8H2

Standard InChI Key:  IGPVEABGEHCTBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3330517

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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: 280.32

Molecular Weight (Monoisotopic): 280.1099

AlogP: 3.45

#Rotatable Bonds: 3

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.59

CX Basic pKa:

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: 0.83

References

1. Chen W, Shen Y, Li Z, Zhang M, Lu C, Shen Y..  (2014)  Design and synthesis of 2-phenylnaphthalenoids as inhibitors of DNA topoisomeraseIIα and antitumor agents.,  86  [PMID:25240702] [10.1016/j.ejmech.2014.08.073]

Source

Source(1):

• Scientific Literature