7-(4-Benzyloxyphenyl)-2-morpholin-4-yl-chromen-4-one

ID: ALA382501

Chembl Id: CHEMBL382501

PubChem CID: 11690144

Max Phase: Preclinical

Molecular Formula: C26H23NO4

Molecular Weight: 413.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(N2CCOCC2)oc2cc(-c3ccc(OCc4ccccc4)cc3)ccc12

Standard InChI:  InChI=1S/C26H23NO4/c28-24-17-26(27-12-14-29-15-13-27)31-25-16-21(8-11-23(24)25)20-6-9-22(10-7-20)30-18-19-4-2-1-3-5-19/h1-11,16-17H,12-15,18H2

Standard InChI Key:  SLSRKJCFGCNHHI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA382501

   2-Morpholin-4-yl-7-(4-phenylmethoxyphenyl)chromen-4-one

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: 413.47

Molecular Weight (Monoisotopic): 413.1627

AlogP: 4.88

#Rotatable Bonds: 5

Polar Surface Area: 51.91

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.52

References

1. Hardcastle IR, Cockcroft X, Curtin NJ, El-Murr MD, Leahy JJ, Stockley M, Golding BT, Rigoreau L, Richardson C, Smith GC, Griffin RJ..  (2005)  Discovery of potent chromen-4-one inhibitors of the DNA-dependent protein kinase (DNA-PK) using a small-molecule library approach.,  48  (24): [PMID:16302822] [10.1021/jm050444b]

Source

Source(1):

• Scientific Literature