2-Hydroxy-5-(6-hydroxynaphthalen-2-yl)-3-methoxybenzaldehyde

ID: ALA3330523

Chembl Id: CHEMBL3330523

PubChem CID: 118713052

Max Phase: Preclinical

Molecular Formula: C18H14O4

Molecular Weight: 294.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2ccc3cc(O)ccc3c2)cc(C=O)c1O

Standard InChI:  InChI=1S/C18H14O4/c1-22-17-9-14(7-15(10-19)18(17)21)12-2-3-13-8-16(20)5-4-11(13)6-12/h2-10,20-21H,1H3

Standard InChI Key:  KNGQMVMXCAVBMM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3330523

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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: 294.31

Molecular Weight (Monoisotopic): 294.0892

AlogP: 3.74

#Rotatable Bonds: 3

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.81

CX Basic pKa:

CX LogP: 4.21

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: 0.62

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