7-Biphenyl-4-ylmethyl-1-(4-fluoro-phenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde

ID: ALA83347

PubChem CID: 14965227

Max Phase: Preclinical

Molecular Formula: C27H23FN2O

Molecular Weight: 410.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=Cc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H23FN2O/c28-23-13-15-24(16-14-23)30-27-22(7-4-8-25(27)26(18-31)29-30)17-19-9-11-21(12-10-19)20-5-2-1-3-6-20/h1-3,5-6,9-16,18,22H,4,7-8,17H2

Standard InChI Key:  JPXBJBNHLNNRMA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    7.6375   -5.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4625   -5.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667   -6.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -7.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -6.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625   -7.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -5.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -6.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000   -6.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -7.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -6.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -8.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3292   -7.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -6.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -4.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -3.3917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625   -7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -8.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -9.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -9.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -8.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -9.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  3  2  0
  5  2  2  0
  6  3  1  0
  7  1  1  0
  8  6  1  0
  9  5  1  0
 10 16  2  0
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 15 20  2  0
 16 21  1  0
 17  8  1  0
 18  4  1  0
 19 23  1  0
 20 17  1  0
 21 17  2  0
 22 11  1  0
 23 12  2  0
 24 19  1  0
 25  6  1  0
 26 25  1  0
 27 14  2  0
 28 14  1  0
 29 28  2  0
 30 27  1  0
 31 29  1  0
  4  5  1  0
 22 19  2  0
 18 26  1  0
 10 15  1  0
 30 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA83347

   7-Biphenyl-4-ylmethyl-1-(4-fluoro-phenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde

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: 410.49

Molecular Weight (Monoisotopic): 410.1794

AlogP: 6.15

#Rotatable Bonds: 5

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.08

CX LogP: 7.40

CX LogD: 7.40

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -0.52

References

1. Connolly PJ, Wetter SK, Beers KN, Hamel SC, Haynes-Johnson D, Kiddoe M, Kraft P, Tsann Lai M, Campen C, Palmer S, Phillips A.  (1997)  Synthesis and progesterone receptor binding affinity of substituted 1-phenyl-7-benzyl-4,5,6,7-tetrahydro-1-indazoles,  7  (19): [10.1016/S0960-894X(97)10016-6]

Source

Source(1):

• Scientific Literature