US8912224, 121

ID: ALA3662048

PubChem CID: 71293135

Max Phase: Preclinical

Molecular Formula: C25H26N2O2S

Molecular Weight: 418.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C2CCc3cc(Oc4ncc(CN5C6CCC5CC6)s4)ccc3O2)cc1

Standard InChI:  InChI=1S/C25H26N2O2S/c1-2-4-17(5-3-1)23-12-6-18-14-21(11-13-24(18)29-23)28-25-26-15-22(30-25)16-27-19-7-8-20(27)10-9-19/h1-5,11,13-15,19-20,23H,6-10,12,16H2

Standard InChI Key:  SQQIPCBHTQZYCO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -7.7974    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7950    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -3.8595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3662048

   5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole

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: 418.56

Molecular Weight (Monoisotopic): 418.1715

AlogP: 6.13

#Rotatable Bonds: 5

Polar Surface Area: 34.59

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.42

CX LogP: 5.93

CX LogD: 5.62

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -0.23

References

1.  (2014)  Substituted 2-(chroman-6-yloxy)-thiazoles and their use as pharmaceuticals, 

Source

Source(1):

• BindingDB Database