(E)-N-(5-methyl-1H-pyrazol-3-yl)-4-phenylbut-3-enamide

ID: ALA4536207

PubChem CID: 155548742

Max Phase: Preclinical

Molecular Formula: C14H15N3O

Molecular Weight: 241.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)C/C=C/c2ccccc2)n[nH]1

Standard InChI:  InChI=1S/C14H15N3O/c1-11-10-13(17-16-11)15-14(18)9-5-8-12-6-3-2-4-7-12/h2-8,10H,9H2,1H3,(H2,15,16,17,18)/b8-5+

Standard InChI Key:  MSURIZRDTRLPBZ-VMPITWQZSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.1957  -15.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0207  -15.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775  -15.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082  -14.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432  -15.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099  -16.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625  -14.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895  -16.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038  -17.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550  -15.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834  -17.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976  -17.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772  -17.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473  -16.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278  -16.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412  -17.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799  -18.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984  -18.3152    0.0000 C   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  1  0
  5  1  2  0
  1  6  1  0
  3  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  2  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
M  END

Alternative Forms

1. Parent:

   

   ALA4536207

   ---

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: 241.29

Molecular Weight (Monoisotopic): 241.1215

AlogP: 2.76

#Rotatable Bonds: 4

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.33

CX Basic pKa: 2.13

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -0.82

References

1. Rana S, Sonawane YA, Taylor MA, Kizhake S, Zahid M, Natarajan A..  (2018)  Synthesis of aminopyrazole analogs and their evaluation as CDK inhibitors for cancer therapy.,  28  (23-24): [PMID:30343954] [10.1016/j.bmcl.2018.10.020]

Source

Source(1):

• Scientific Literature