rac-Ethyl (E)-1-(1-(but-2-enoyl)piperidin-3-yl)-3-(4-phenoxyphenyl)-1H-pyrazole-5-carboxylate

ID: ALA4467334

PubChem CID: 155532795

Max Phase: Preclinical

Molecular Formula: C27H29N3O4

Molecular Weight: 459.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)C1

Standard InChI:  InChI=1S/C27H29N3O4/c1-3-9-26(31)29-17-8-10-21(19-29)30-25(27(32)33-4-2)18-24(28-30)20-13-15-23(16-14-20)34-22-11-6-5-7-12-22/h3,5-7,9,11-16,18,21H,4,8,10,17,19H2,1-2H3/b9-3+

Standard InChI Key:  NPFFOXBABMAGKN-YCRREMRBSA-N

Molfile:  

 
     RDKit          2D

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   32.6343   -5.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.0320   -4.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.2250   -0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0822   -7.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0884   -8.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7935   -7.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5111   -7.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1792   -5.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5600   -4.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2223   -7.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0165   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7782   -5.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  2  0
 30 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4467334

   ---

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: 459.55

Molecular Weight (Monoisotopic): 459.2158

AlogP: 5.26

#Rotatable Bonds: 7

Polar Surface Area: 73.66

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.10

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -0.96

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