US8802673, 197

ID: ALA3641747

PubChem CID: 68325534

Max Phase: Preclinical

Molecular Formula: C15H14F4N4O

Molecular Weight: 342.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cc(Nc2ncc(C(F)(F)F)cn2)ccc1[C@H]1CNCCO1

Standard InChI:  InChI=1S/C15H14F4N4O/c16-12-5-10(1-2-11(12)13-8-20-3-4-24-13)23-14-21-6-9(7-22-14)15(17,18)19/h1-2,5-7,13,20H,3-4,8H2,(H,21,22,23)/t13-/m1/s1

Standard InChI Key:  JFCGYXAKVCWCKO-CYBMUJFWSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  1  0  0  0  0  0999 V2000
    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
    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
   -0.0031    3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    5.2494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    2.9949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145    7.1863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466    5.3824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512    6.5822    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
   -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
    0.0000   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -5.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  4 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3641747

   N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine

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: 342.30

Molecular Weight (Monoisotopic): 342.1104

AlogP: 3.04

#Rotatable Bonds: 3

Polar Surface Area: 59.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.49

CX Basic pKa: 7.93

CX LogP: 2.59

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -1.33

References

1.  (2014)  Heterocyclic amine derivatives, 

Source

Source(1):

• BindingDB Database