7-Naphthalen-1-ylmethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde

ID: ALA86141

PubChem CID: 44320096

Max Phase: Preclinical

Molecular Formula: C25H22N2O

Molecular Weight: 366.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=Cc1nn(-c2ccccc2)c2c1CCCC2Cc1cccc2ccccc12

Standard InChI:  InChI=1S/C25H22N2O/c28-17-24-23-15-7-11-20(25(23)27(26-24)21-12-2-1-3-13-21)16-19-10-6-9-18-8-4-5-14-22(18)19/h1-6,8-10,12-14,17,20H,7,11,15-16H2

Standard InChI Key:  GLIWIXDOLORLPZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    6.5667   -5.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3875   -5.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -6.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -6.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -6.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -6.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -6.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -6.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -4.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -7.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5292   -6.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0875   -5.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -8.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -7.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -7.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -6.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -8.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -6.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -8.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125   -5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2750   -4.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -7.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -8.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -8.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -4.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -9.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125   -3.7750    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  8  1  0
  8  6  1  0
  9  1  1  0
 10  7  1  0
 11  5  1  0
 12 11  2  0
 13 10  2  0
 14  4  1  0
 15  6  1  0
 16  7  2  0
 17 15  1  0
 18 16  1  0
 19 10  1  0
 20  9  1  0
 21  9  2  0
 22 18  2  0
 23 13  1  0
 24 19  2  0
 25 21  1  0
 26 20  2  0
 27 24  1  0
 28 25  2  0
  4  5  1  0
 26 28  1  0
 14 17  1  0
 13 22  1  0
 23 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA86141

   7-Naphthalen-1-ylmethyl-1-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: 366.46

Molecular Weight (Monoisotopic): 366.1732

AlogP: 5.50

#Rotatable Bonds: 4

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: 0.07

CX LogP: 6.60

CX LogD: 6.60

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -0.35

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