1-(3-Acrylamidobenzyl)-3-(4-phenoxyphenyl)-1H-pyrazole-5-carboxylic acid

ID: ALA4437778

PubChem CID: 141741212

Max Phase: Preclinical

Molecular Formula: C26H21N3O4

Molecular Weight: 439.47

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H21N3O4/c1-2-25(30)27-20-8-6-7-18(15-20)17-29-24(26(31)32)16-23(28-29)19-11-13-22(14-12-19)33-21-9-4-3-5-10-21/h2-16H,1,17H2,(H,27,30)(H,31,32)

Standard InChI Key:  UMFHRCKFQBYFLZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.3047   -7.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5937   -6.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7731   -8.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614   -8.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953  -10.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930  -11.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6800  -10.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012  -12.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -8.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 23  2  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
 21 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4437778

   ---

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: 439.47

Molecular Weight (Monoisotopic): 439.1532

AlogP: 5.21

#Rotatable Bonds: 8

Polar Surface Area: 93.45

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.25

CX Basic pKa: 0.72

CX LogP: 5.23

CX LogD: 1.79

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.22

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