US8772283, 40

ID: ALA3701754

PubChem CID: 86766555

Max Phase: Preclinical

Molecular Formula: C25H22N4O

Molecular Weight: 394.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ncccc3-4)cc2)CCC1

Standard InChI:  InChI=1S/C25H22N4O/c26-25(13-5-14-25)19-11-9-17(10-12-19)21-22(18-6-2-1-3-7-18)29-16-30-24-20(23(29)28-21)8-4-15-27-24/h1-4,6-12,15H,5,13-14,16,26H2

Standard InChI Key:  LGQONMWQDOJDKI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.4995   -8.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5216   -8.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -9.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -7.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -5.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -4.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -3.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218   -6.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -6.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -5.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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  5  2  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
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  9 12  1  0
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 17 18  2  0
 18 19  1  0
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 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 14  1  0
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 24 12  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3701754

   1-[4-(5-Phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-amine

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: 394.48

Molecular Weight (Monoisotopic): 394.1794

AlogP: 4.97

#Rotatable Bonds: 3

Polar Surface Area: 65.96

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.53

CX LogP: 4.82

CX LogD: 2.74

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.42

References

1.  (2014)  Imidazo-oxazine compound or salt thereof, 

Source

Source(1):

• BindingDB Database