US8901310, Comparator I

ID: ALA3647447

PubChem CID: 68226610

Max Phase: Preclinical

Molecular Formula: C29H27F3N2O2

Molecular Weight: 492.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncccc1NC(=O)c1ccc2c(c1)C=C[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1

Standard InChI:  InChI=1S/C29H27F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-12,15-16,23,36H,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1

Standard InChI Key:  UHIXENGVNOWISA-KEKPKEOLSA-N

Molfile:  

     RDKit          2D

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    3.8934   -5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924   -6.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.9049    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3016    6.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5975    4.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597    4.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207    5.0804    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600    5.6800    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1990    5.0799    0.0000 F   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  2  1  0
  2  3  2  0
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  5  6  1  0
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  9 10  2  0
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 12 13  1  0
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 15 16  1  0
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 18 17  1  6
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 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 14  1  0
 24 18  1  0
 24 25  1  6
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 20 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 15 36  2  0
 36 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3647447

   US8901310, Comparator I

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: 492.54

Molecular Weight (Monoisotopic): 492.2025

AlogP: 6.24

#Rotatable Bonds: 4

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.23

CX Basic pKa: 5.20

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: 0.27

References

1.  (2014)  Tricyclic compounds, compositions, and methods, 

Source

Source(1):

• BindingDB Database