US8802673, 200

ID: ALA3641750

PubChem CID: 68325427

Max Phase: Preclinical

Molecular Formula: C15H15F3N4O

Molecular Weight: 324.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1nccc(Nc2ccc([C@@H]3CNCCO3)cc2)n1

Standard InChI:  InChI=1S/C15H15F3N4O/c16-15(17,18)14-20-6-5-13(22-14)21-11-3-1-10(2-4-11)12-9-19-7-8-23-12/h1-6,12,19H,7-9H2,(H,20,21,22)/t12-/m0/s1

Standard InChI Key:  JHEOKTVWUCMBJX-LBPRGKRZSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  1  0  0  0  0  0999 V2000
    3.6384   -0.9011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -2.7004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -2.1009    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 N   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
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 N   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
   -3.8915   -3.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863   -5.2585    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
   -1.2883   -5.2495    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
   -2.5795   -7.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -9.7614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644  -10.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -9.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -8.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 14  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
  9 23  2  0
 23  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3641750

   N-[4-[(2R)-morpholin-2-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-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: 324.31

Molecular Weight (Monoisotopic): 324.1198

AlogP: 2.90

#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: ┄

CX Basic pKa: 8.17

CX LogP: 2.84

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: -0.90

References

1.  (2014)  Heterocyclic amine derivatives, 

Source

Source(1):

• BindingDB Database