(4R,4aR,8aR)-4-(4-fluorophenylamino)decahydronaphthalen-4a-ol

ID: ALA4215994

PubChem CID: 51039271

Max Phase: Preclinical

Molecular Formula: C16H22FNO

Molecular Weight: 263.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O[C@]12CCCC[C@@H]1CCC[C@H]2Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C16H22FNO/c17-13-7-9-14(10-8-13)18-15-6-3-5-12-4-1-2-11-16(12,15)19/h7-10,12,15,18-19H,1-6,11H2/t12-,15-,16-/m1/s1

Standard InChI Key:  HVDSOPBAZRASKA-DAXOMENPSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.4732  -11.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4732  -12.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1785  -12.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1785  -10.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838  -11.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8803  -12.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5823  -12.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924  -12.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2958  -11.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5893  -11.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8765  -10.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8723  -13.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5916  -10.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3005   -9.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041  -10.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125   -9.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7153   -8.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0038   -8.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2983   -8.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4236   -8.5610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  1
  6 12  1  6
 10 13  1  6
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4215994

   (4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

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: 263.36

Molecular Weight (Monoisotopic): 263.1685

AlogP: 3.71

#Rotatable Bonds: 2

Polar Surface Area: 32.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 14.00

CX Basic pKa: 4.40

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: 0.47

References

1.  (2016)  7  (11): [10.1039/C6MD00387G]

Source

Source(1):

• Scientific Literature