8-hydroxy-3-(4-methoxyphenyl)-1H-isochromen-1-one

ID: ALA4471556

Chembl Id: CHEMBL4471556

PubChem CID: 12751666

Max Phase: Preclinical

Molecular Formula: C16H12O4

Molecular Weight: 268.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc3cccc(O)c3c(=O)o2)cc1

Standard InChI:  InChI=1S/C16H12O4/c1-19-12-7-5-10(6-8-12)14-9-11-3-2-4-13(17)15(11)16(18)20-14/h2-9,17H,1H3

Standard InChI Key:  WNINQHXDGNYGBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4471556

   8-Hydroxy-3-(4-methoxyphenyl)isochromen-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 268.27

Molecular Weight (Monoisotopic): 268.0736

AlogP: 3.17

#Rotatable Bonds: 2

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.05

CX Basic pKa: ┄

CX LogP: 3.54

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: 0.67

References

1. Sudarshan K, Boda AK, Dogra S, Bose I, Yadav PN, Aidhen IS..  (2019)  Discovery of an isocoumarin analogue that modulates neuronal functions via neurotrophin receptor TrkB.,  29  (4): [PMID:30600206] [10.1016/j.bmcl.2018.12.057]

Source

Source(1):

• Scientific Literature