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

ID: ALA4467280

PubChem CID: 155531945

Max Phase: Preclinical

Molecular Formula: C27H25N3O3

Molecular Weight: 439.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/C(=O)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)c1

Standard InChI:  InChI=1S/C27H25N3O3/c1-2-7-27(32)28-22-9-6-8-20(16-22)18-30-23(19-31)17-26(29-30)21-12-14-25(15-13-21)33-24-10-4-3-5-11-24/h2-17,31H,18-19H2,1H3,(H,28,32)/b7-2+

Standard InChI Key:  JEWORCCYCROGCO-FARCUNLSSA-N

Molfile:  

 
     RDKit          2D

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   23.9390  -16.8635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5954  -16.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3329  -15.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6188  -15.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0899  -14.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2177  -12.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8844  -16.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6643  -18.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3754  -19.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0774  -18.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0638  -18.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3521  -17.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3860  -20.1097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6836  -20.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6942  -21.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9707  -20.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9919  -21.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0025  -22.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  1 21  1  0
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  7 23  2  0
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 25 26  1  0
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 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  2  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4467280

   ---

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: -1.10

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