US9102669, 44

ID: ALA3982961

PubChem CID: 121224987

Max Phase: Preclinical

Molecular Formula: C24H25FN6

Molecular Weight: 416.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(-c2ccc(N3CCC(n4ccc5ccc(F)cc54)CC3)nn2)cn1

Standard InChI:  InChI=1S/C24H25FN6/c1-29(2)23-7-4-18(16-26-23)21-6-8-24(28-27-21)30-12-10-20(11-13-30)31-14-9-17-3-5-19(25)15-22(17)31/h3-9,14-16,20H,10-13H2,1-2H3

Standard InChI Key:  AKQPVKCVWMDGEW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
  -11.6256  -13.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4755  -13.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1975  -14.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3847  -12.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9465  -12.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8583  -11.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2083  -10.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6466   -9.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7347  -10.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213   -9.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -9.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959   -8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -7.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872   -6.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4737   -7.7953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -6.1485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -6.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -4.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -3.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    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
    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
   -2.3383    1.3500    0.0000 F   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  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 22  1  0
 31 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3982961

   ---

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: 416.50

Molecular Weight (Monoisotopic): 416.2125

AlogP: 4.54

#Rotatable Bonds: 4

Polar Surface Area: 50.08

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.55

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -2.00

References

1.  (2015)  Substituted piperidinyl-pyridazinyl derivatives useful as SCD 1 inhibitors, 

Source

Source(1):

• BindingDB Database