7-Benzo[b]thiophen-3-yl-2-morpholin-4-ylchromen-4-one

ID: ALA199416

Chembl Id: CHEMBL199416

PubChem CID: 11581335

Max Phase: Preclinical

Molecular Formula: C21H17NO3S

Molecular Weight: 363.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(N2CCOCC2)oc2cc(-c3csc4ccccc34)ccc12

Standard InChI:  InChI=1S/C21H17NO3S/c23-18-12-21(22-7-9-24-10-8-22)25-19-11-14(5-6-16(18)19)17-13-26-20-4-2-1-3-15(17)20/h1-6,11-13H,7-10H2

Standard InChI Key:  IJLIFWFZASIEIN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA199416

   7-(1-Benzothiophen-3-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: 363.44

Molecular Weight (Monoisotopic): 363.0929

AlogP: 4.51

#Rotatable Bonds: 2

Polar Surface Area: 42.68

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -0.88

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