US9340510, 1.042

ID: ALA3985028

PubChem CID: 118940266

Max Phase: Preclinical

Molecular Formula: C26H32N2O2

Molecular Weight: 404.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)C1CC1)c1ccc(CN2CCc3cc(OCC4CC4)ccc3C2)cc1

Standard InChI:  InChI=1S/C26H32N2O2/c1-18(27-26(29)22-8-9-22)21-6-4-19(5-7-21)15-28-13-12-23-14-25(11-10-24(23)16-28)30-17-20-2-3-20/h4-7,10-11,14,18,20,22H,2-3,8-9,12-13,15-17H2,1H3,(H,27,29)/t18-/m0/s1

Standard InChI Key:  MYGAUVJERVEMMO-SFHVURJKSA-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
    5.8283  -11.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826  -10.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   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
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -9.2192    1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4692    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    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
    1.2935   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 22  1  0
 19 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 27 28  1  0
 28 14  1  0
 12 29  1  0
 29 30  2  0
 30  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3985028

   ---

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: 404.55

Molecular Weight (Monoisotopic): 404.2464

AlogP: 4.62

#Rotatable Bonds: 8

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.89

CX LogP: 4.44

CX LogD: 3.83

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: -1.37

References

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

Source

Source(1):

• BindingDB Database