N-(3-chlorophenyl)-5-(trifluoromethoxy)-1H-indazol-3-amine

ID: ALA3608801

PubChem CID: 69170145

Max Phase: Preclinical

Molecular Formula: C14H9ClF3N3O

Molecular Weight: 327.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)Oc1ccc2[nH]nc(Nc3cccc(Cl)c3)c2c1

Standard InChI:  InChI=1S/C14H9ClF3N3O/c15-8-2-1-3-9(6-8)19-13-11-7-10(22-14(16,17)18)4-5-12(11)20-21-13/h1-7H,(H2,19,20,21)

Standard InChI Key:  WAGHCIKISGKUDV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1200    4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873    3.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886    4.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164    1.2263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    1.3162    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -0.4745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492    0.1165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 13  1  0
 12 10  1  0
 10 11  1  0
 11  9  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3608801

   N-(3-chlorophenyl)-5-(trifluoromethoxy)-1H-indazol-3-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: 327.69

Molecular Weight (Monoisotopic): 327.0386

AlogP: 4.86

#Rotatable Bonds: 3

Polar Surface Area: 49.94

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.31

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -1.69

References

1. Baugh SD, Pabba PK, Barbosa J, Coulter E, Desai U, Gay JP, Gopinathan S, Han Q, Hari R, Kimball SD, Nguyen HV, Ni CY, Powell DR, Smith A, Terranova KM, Wilson A, Yu XC, Lombardo VK..  (2015)  Design, synthesis, and in vivo activity of novel inhibitors of delta-5 desaturase for the treatment of metabolic syndrome.,  25  (18): [PMID:26235947] [10.1016/j.bmcl.2015.07.066]

Source

Source(1):

• Scientific Literature