Ethyl (E)-1-(3-(but-2-enamido)benzyl)-3-(4-phenoxyphenyl)-1H-pyrazole-5-carboxylate

ID: ALA4459034

PubChem CID: 155526784

Max Phase: Preclinical

Molecular Formula: C29H27N3O4

Molecular Weight: 481.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/C(=O)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)c1

Standard InChI:  InChI=1S/C29H27N3O4/c1-3-9-28(33)30-23-11-8-10-21(18-23)20-32-27(29(34)35-4-2)19-26(31-32)22-14-16-25(17-15-22)36-24-12-6-5-7-13-24/h3,5-19H,4,20H2,1-2H3,(H,30,33)/b9-3+

Standard InChI Key:  URVFWVGOGQYUSX-YCRREMRBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4459034

   ---

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: 481.55

Molecular Weight (Monoisotopic): 481.2002

AlogP: 6.08

#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: 6.32

CX LogD: 6.32

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -1.29

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