N-(1-(4-methoxyphenyl)-1H-pyrazol-4-yl)-1H-indazol-4-amine

ID: ALA5280636

Max Phase: Preclinical

Molecular Formula: C17H15N5O

Molecular Weight: 305.34

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2cc(Nc3cccc4[nH]ncc34)cn2)cc1

Standard InChI:  InChI=1S/C17H15N5O/c1-23-14-7-5-13(6-8-14)22-11-12(9-19-22)20-16-3-2-4-17-15(16)10-18-21-17/h2-11,20H,1H3,(H,18,21)

Standard InChI Key:  CBKSRZBQMIKRLM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.5961   -0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961   -1.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840   -1.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710   -1.1210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    0.5336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.9432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460    1.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    1.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    1.9425    0.0000 C   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
  1  6  1  0
  6  5  2  0
  1  7  1  0
  6  8  1  0
  8  9  1  0
  9  7  2  0
  2 10  1  0
 10 11  1  0
 12 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 16 14  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 16 21  1  0
 21 20  2  0
 19 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5280636

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 305.34

Molecular Weight (Monoisotopic): 305.1277

AlogP: 3.50

#Rotatable Bonds: 4

Polar Surface Area: 67.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.34

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -2.09

References

1. Chavda J, Bhatt H..  (2020)  Systemic review on B-Raf^V600E mutation as potential therapeutic target for the treatment of cancer.,  206  [PMID:32798788] [10.1016/j.ejmech.2020.112675]

Source

Source(1):

• Scientific Literature