7-(4-Methylnaphthalen-1-yl)-2-morpholin-4-ylchromen-4-one

ID: ALA200275

Chembl Id: CHEMBL200275

PubChem CID: 11639318

Max Phase: Preclinical

Molecular Formula: C24H21NO3

Molecular Weight: 371.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2ccc3c(=O)cc(N4CCOCC4)oc3c2)c2ccccc12

Standard InChI:  InChI=1S/C24H21NO3/c1-16-6-8-19(20-5-3-2-4-18(16)20)17-7-9-21-22(26)15-24(28-23(21)14-17)25-10-12-27-13-11-25/h2-9,14-15H,10-13H2,1H3

Standard InChI Key:  GUNHDJAXBMLIKG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA200275

   7-(4-Methylnaphthalen-1-yl)-2-morpholin-4-ylchromen-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: 371.44

Molecular Weight (Monoisotopic): 371.1521

AlogP: 4.76

#Rotatable Bonds: 2

Polar Surface Area: 42.68

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -0.27

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