8-(dibenzo[b,d]thiophen-1-yl)-2-morpholino-4H-chromen-4-one

ID: ALA5287725

Max Phase: Preclinical

Molecular Formula: C25H19NO3S

Molecular Weight: 413.50

Names and Identifiers

Canonical SMILES:  O=c1cc(N2CCOCC2)oc2c(-c3cccc4sc5ccccc5c34)cccc12

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

Standard InChI Key:  LSUVJEUFZJPDTK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287725

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

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: ┄

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -0.57

References

1. Carlino L, Rastelli G..  (2016)  Dual Kinase-Bromodomain Inhibitors in Anticancer Drug Discovery: A Structural and Pharmacological Perspective.,  59  (20): [PMID:27559828] [10.1021/acs.jmedchem.6b00438]

Source

Source(1):

• Scientific Literature