(E)-N-(4-((5-(hydroxymethyl)-3-(4-phenoxyphenyl)-1H-pyrazol-1-yl)methyl)phenyl)but-2-enamide

ID: ALA4517485

PubChem CID: 155541029

Max Phase: Preclinical

Molecular Formula: C27H25N3O3

Molecular Weight: 439.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/C(=O)Nc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)cc1

Standard InChI:  InChI=1S/C27H25N3O3/c1-2-6-27(32)28-22-13-9-20(10-14-22)18-30-23(19-31)17-26(29-30)21-11-15-25(16-12-21)33-24-7-4-3-5-8-24/h2-17,31H,18-19H2,1H3,(H,28,32)/b6-2+

Standard InChI Key:  ZABVMZNQBAUCFZ-QHHAFSJGSA-N

Molfile:  

 
     RDKit          2D

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   32.9536   -5.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   37.1467   -8.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.4213   -6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8603   -8.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8724   -9.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.1708   -9.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5981  -10.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  2  0
 30 32  2  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4517485

   ---

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: 439.52

Molecular Weight (Monoisotopic): 439.1896

AlogP: 5.40

#Rotatable Bonds: 8

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.86

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.02

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