US9340510, 3.031

ID: ALA3986839

PubChem CID: 118940382

Max Phase: Preclinical

Molecular Formula: C27H30F4N2O2

Molecular Weight: 490.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@H]1C[C@H](F)C1)c1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1

Standard InChI:  InChI=1S/C27H30F4N2O2/c1-16(32-26(34)20-8-22(28)9-20)18-4-2-17(3-5-18)12-33-13-19-6-7-23(10-24(19)25(29)14-33)35-15-21-11-27(21,30)31/h2-7,10,16,20-22,25H,8-9,11-15H2,1H3,(H,32,34)/t16-,20-,21?,22-,25?/m0/s1

Standard InChI Key:  CZYUOGVRRUWCDM-ULMZUUNGSA-N

Molfile:  

     RDKit          2D

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    2.5775   -7.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -8.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -9.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237  -10.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616  -10.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5847   -6.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1984    1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7984    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2150    0.2476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2753    2.0174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -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  1  1  1
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  3  4  1  0
  4  5  2  0
  6  4  1  1
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  8  9  1  6
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 16 17  1  0
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 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 25  1  0
 27 28  1  0
 27 29  1  0
 22 30  2  0
 30 31  1  0
 31 32  2  0
 32 20  1  0
 32 33  1  0
 33 16  1  0
 14 34  1  0
 34 35  2  0
 35 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986839

   ---

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: 490.54

Molecular Weight (Monoisotopic): 490.2243

AlogP: 5.67

#Rotatable Bonds: 8

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.19

CX LogP: 4.23

CX LogD: 4.20

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -0.73

References

1.  (2016)  Tetrahydroisoquinoline derivatives, pharmaceutical compositions and uses thereof, 

Source

Source(1):

• BindingDB Database