4-(((4-hydroxyphenyl)amino)methylene)-5-(phenylamino)-2,4-dihydro-3H-pyrazol-3-one

ID: ALA5284684

Max Phase: Preclinical

Molecular Formula: C16H14N4O2

Molecular Weight: 294.31

Names and Identifiers

Canonical SMILES:  O=C1NN=C(Nc2ccccc2)/C1=C/Nc1ccc(O)cc1

Standard InChI:  InChI=1S/C16H14N4O2/c21-13-8-6-11(7-9-13)17-10-14-15(19-20-16(14)22)18-12-4-2-1-3-5-12/h1-10,17,21H,(H,18,19)(H,20,22)/b14-10-

Standard InChI Key:  FNZZOKZJCLSMDS-UVTDQMKNSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0009   -2.4202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135   -1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -1.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493   -0.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    0.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    1.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    1.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907    0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    2.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -2.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  1  5  1  0
  4  6  1  0
  6  7  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
  7 12  1  0
  3 13  2  0
 13 14  1  0
 14 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 18 21  1  0
  2 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5284684

   ---

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: 294.31

Molecular Weight (Monoisotopic): 294.1117

AlogP: 2.24

#Rotatable Bonds: 3

Polar Surface Area: 85.75

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.82

CX Basic pKa: ┄

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.52

Np Likeness Score: -0.85

References

1. Marak BN, Dowarah J, Khiangte L, Singh VP..  (2020)  A comprehensive insight on the recent development of Cyclic Dependent Kinase inhibitors as anticancer agents.,  203  [PMID:32707525] [10.1016/j.ejmech.2020.112571]

Source

Source(1):

• Scientific Literature