N-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine

ID: ALA4570165

Cas Number: 1357350-60-7

PubChem CID: 76848956

Product Number: A649877, Order Now?

Max Phase: Preclinical

Molecular Formula: C18H12F3N5O

Molecular Weight: 371.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)Oc1ccc(-c2ccnc(Nc3ccc4[nH]ncc4c3)n2)cc1

Standard InChI:  InChI=1S/C18H12F3N5O/c19-18(20,21)27-14-4-1-11(2-5-14)15-7-8-22-17(25-15)24-13-3-6-16-12(9-13)10-23-26-16/h1-10H,(H,23,26)(H,22,24,25)

Standard InChI Key:  QTYGEBIJNWMVCW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.6947  -11.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027  -11.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1069  -11.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1069  -12.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4052  -13.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6947  -12.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157  -12.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357  -12.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9158  -11.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8146  -11.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5264  -11.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2344  -11.3963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9426  -11.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9426  -12.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369  -13.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5264  -12.6265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503  -11.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6507  -10.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3559  -10.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0680  -10.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0702  -11.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3624  -11.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7757  -10.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4876  -10.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1953  -10.1688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4876  -11.3983    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1953  -10.9885    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  1  9  1  0
  3 10  1  0
 10 11  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 11 16  1  0
 17 13  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 17 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4570165

   ALLO-2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 371.32

Molecular Weight (Monoisotopic): 371.0994

AlogP: 4.66

#Rotatable Bonds: 4

Polar Surface Area: 75.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.58

CX Basic pKa: 2.74

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.75

References

1. Zhou F, Ding K, Zhou Y, Liu Y, Liu X, Zhao F, Wu Y, Zhang X, Tan Q, Xu F, Tan W, Xiao Y, Zhao S, Tao H..  (2019)  Colocalization Strategy Unveils an Underside Binding Site in the Transmembrane Domain of Smoothened Receptor.,  62  (21): [PMID:31408335] [10.1021/acs.jmedchem.9b00283]

Source

Source(1):

• Scientific Literature