5-(dibenzo[b,d]thiophen-4-yl)-3-morpholino-1H-isochromen-1-one

ID: ALA1082377

PubChem CID: 46871847

Max Phase: Preclinical

Molecular Formula: C25H19NO3S

Molecular Weight: 413.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1oc(N2CCOCC2)cc2c(-c3cccc4c3sc3ccccc34)cccc12

Standard InChI:  InChI=1S/C25H19NO3S/c27-25-20-9-3-6-16(21(20)15-23(29-25)26-11-13-28-14-12-26)18-7-4-8-19-17-5-1-2-10-22(17)30-24(18)19/h1-10,15H,11-14H2

Standard InChI Key:  HIXSAQJSWPMYFZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1082377

   5-(dibenzo[b,d]thiophen-4-yl)-3-morpholino-1H-isochromen-1-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: 413.50

Molecular Weight (Monoisotopic): 413.1086

AlogP: 5.66

#Rotatable Bonds: 2

Polar Surface Area: 42.68

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.20

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -0.71

References

1. Payne SL, Rodriguez-Aristegui S, Bardos J, Cano C, Golding BT, Hardcastle IR, Peacock M, Parveen N, Griffin RJ..  (2010)  Mapping the ATP-binding domain of DNA-dependent protein kinase (DNA-PK) with coumarin- and isocoumarin-derived inhibitors.,  20  (12): [PMID:20472428] [10.1016/j.bmcl.2010.04.102]

Source

Source(1):

• Scientific Literature