Ethyl 1-(4-acrylamidobenzyl)-3-(4-phenoxyphenyl)-1H-pyrazole-5-carboxylate

ID: ALA4454782

PubChem CID: 141741237

Max Phase: Preclinical

Molecular Formula: C28H25N3O4

Molecular Weight: 467.53

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H25N3O4/c1-3-27(32)29-22-14-10-20(11-15-22)19-31-26(28(33)34-4-2)18-25(30-31)21-12-16-24(17-13-21)35-23-8-6-5-7-9-23/h3,5-18H,1,4,19H2,2H3,(H,29,32)

Standard InChI Key:  GPDPZEWFYBCSQR-UHFFFAOYSA-N

Molfile:  

 
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   16.7595   -5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4454782

   ---

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: 467.53

Molecular Weight (Monoisotopic): 467.1845

AlogP: 5.69

#Rotatable Bonds: 9

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.71

CX LogP: 5.93

CX LogD: 5.93

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -1.23

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