US9340510, 2.026

ID: ALA3982729

PubChem CID: 118940342

Max Phase: Preclinical

Molecular Formula: C28H30F2N4O2

Molecular Weight: 492.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)Cc1cncnc1)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1

Standard InChI:  InChI=1S/C28H30F2N4O2/c1-19(33-27(35)10-21-13-31-18-32-14-21)22-4-2-20(3-5-22)15-34-9-8-23-11-26(7-6-24(23)16-34)36-17-25-12-28(25,29)30/h2-7,11,13-14,18-19,25H,8-10,12,15-17H2,1H3,(H,33,35)/t19-,25-/m0/s1

Standard InChI Key:  ONTXHOFREJFNIU-DFBJGRDBSA-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
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    3.8502  -12.7626    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
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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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    1.2883   -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
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  2 13  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 26  1  0
 28 29  1  0
 28 30  1  0
 23 31  2  0
 31 32  1  0
 32 33  2  0
 33 21  1  0
 33 34  1  0
 34 18  1  0
 16 35  1  0
 35 36  2  0
 36 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3982729

   ---

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: 492.57

Molecular Weight (Monoisotopic): 492.2337

AlogP: 4.49

#Rotatable Bonds: 9

Polar Surface Area: 67.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.89

CX LogP: 3.44

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -1.04

References

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

Source

Source(1):

• BindingDB Database