(E)-1-(4-(but-2-enamido)benzyl)-3-(4-phenoxyphenyl)-1H-pyrazole-5-carboxylic acid

ID: ALA4460329

PubChem CID: 155527886

Max Phase: Preclinical

Molecular Formula: C27H23N3O4

Molecular Weight: 453.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/C(=O)Nc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)O)cc1

Standard InChI:  InChI=1S/C27H23N3O4/c1-2-6-26(31)28-21-13-9-19(10-14-21)18-30-25(27(32)33)17-24(29-30)20-11-15-23(16-12-20)34-22-7-4-3-5-8-22/h2-17H,18H2,1H3,(H,28,31)(H,32,33)/b6-2+

Standard InChI Key:  LKSLXWLURPYICP-QHHAFSJGSA-N

Molfile:  

 
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   27.8202   -7.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2592   -8.8808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2712   -9.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7106  -11.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8045   -7.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0
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 32 33  1  0
 21 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4460329

   ---

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: 453.50

Molecular Weight (Monoisotopic): 453.1689

AlogP: 5.60

#Rotatable Bonds: 8

Polar Surface Area: 93.45

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.25

CX Basic pKa: 0.72

CX LogP: 5.62

CX LogD: 2.18

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.12

References

1. Ran F, Liu Y, Zhang D, Liu M, Zhao G..  (2019)  Discovery of novel pyrazole derivatives as potential anticancer agents in MCL.,  29  (9): [PMID:30857748] [10.1016/j.bmcl.2019.03.005]

Source

Source(1):

• Scientific Literature