5-fluoro-N-(4-methoxybenzyl)-1H-indazol-3-amine

ID: ALA4866268

PubChem CID: 164621773

Max Phase: Preclinical

Molecular Formula: C15H14FN3O

Molecular Weight: 271.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2n[nH]c3cc(F)ccc23)cc1

Standard InChI:  InChI=1S/C15H14FN3O/c1-20-12-5-2-10(3-6-12)9-17-15-13-7-4-11(16)8-14(13)18-19-15/h2-8H,9H2,1H3,(H2,17,18,19)

Standard InChI Key:  ROVPZUBYVUQQES-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   36.8300  -10.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8288  -11.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5369  -11.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5351   -9.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2437  -10.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2485  -11.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0285  -11.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5059  -10.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.0208  -10.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1222   -9.9715    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.2856  -12.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7423  -12.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9993  -13.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4537  -14.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7102  -14.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5113  -15.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0554  -14.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7960  -13.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7693  -15.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2269  -16.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4866268

   ---

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: 271.30

Molecular Weight (Monoisotopic): 271.1121

AlogP: 3.32

#Rotatable Bonds: 4

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: 3.34

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -1.45

References

1. Kwong AJ, Pham TND, Oelschlager HE, Munshi HG, Scheidt KA..  (2021)  Rational Design, Optimization, and Biological Evaluation of Novel MEK4 Inhibitors against Pancreatic Adenocarcinoma.,  12  (10.0): [PMID:34676038] [10.1021/acsmedchemlett.1c00376]

Source

Source(1):

• Scientific Literature