US8772283, 41

ID: ALA3701755

PubChem CID: 86766556

Max Phase: Preclinical

Molecular Formula: C27H25N5O2

Molecular Weight: 451.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3nccnc3-4)cc2)CC(O)(C2CC2)C1

Standard InChI:  InChI=1S/C27H25N5O2/c28-26(14-27(33,15-26)20-10-11-20)19-8-6-17(7-9-19)21-23(18-4-2-1-3-5-18)32-16-34-25-22(24(32)31-21)29-12-13-30-25/h1-9,12-13,20,33H,10-11,14-16,28H2

Standard InChI Key:  OFNWQVSLGHRSNF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.5216   -8.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958   -7.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   -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
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   -0.1183   -5.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
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  2 10  1  0
 10 11  2  0
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 16 17  1  0
 17 18  2  0
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 19 20  2  0
 20 21  1  0
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 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 18  1  0
 27 28  1  0
 28 16  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3701755

   3-Amino-1-cyclopropyl-3-[4-(5-phenyl-8-oxa-3,6,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl)phenyl]cyclobutan-1-ol

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: 451.53

Molecular Weight (Monoisotopic): 451.2008

AlogP: 4.11

#Rotatable Bonds: 4

Polar Surface Area: 99.08

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.06

CX LogP: 3.16

CX LogD: 1.51

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: 0.03

References

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

Source

Source(1):

• BindingDB Database