2-(3-(3,4-dichlorophenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-yl)phenol

ID: ALA3805410

PubChem CID: 127050124

Max Phase: Preclinical

Molecular Formula: C21H16Cl2N2O

Molecular Weight: 383.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccccc1C1CC(c2ccc(Cl)c(Cl)c2)=NN1c1ccccc1

Standard InChI:  InChI=1S/C21H16Cl2N2O/c22-17-11-10-14(12-18(17)23)19-13-20(16-8-4-5-9-21(16)26)25(24-19)15-6-2-1-3-7-15/h1-12,20,26H,13H2

Standard InChI Key:  LAAYUWGAPUNSAY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511    0.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530    1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -3.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020   -3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7828    6.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    7.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    7.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    5.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129    8.6227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    6.5667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  8 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
  8 13  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 22 25  1  0
 21 26  1  0
 10 19  1  0
  2 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3805410

   ---

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: 383.28

Molecular Weight (Monoisotopic): 382.0640

AlogP: 6.05

#Rotatable Bonds: 3

Polar Surface Area: 35.83

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.17

CX Basic pKa: 3.65

CX LogP: 6.32

CX LogD: 6.31

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.07

References

1. Yang YS, Yang B, Zou Y, Li G, Zhu HL..  (2016)  Design, biological evaluation and 3D QSAR studies of novel dioxin-containing triaryl pyrazoline derivatives as potential B-Raf inhibitors.,  24  (13): [PMID:27238841] [10.1016/j.bmc.2016.05.012]

2. 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