1-(3-(2-Chloroacetamido)benzyl)-3-(4-phenoxyphenyl)-1H-pyrazole-5-carboxylic acid

ID: ALA4472679

PubChem CID: 141741262

Max Phase: Preclinical

Molecular Formula: C25H20ClN3O4

Molecular Weight: 461.91

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H20ClN3O4/c26-15-24(30)27-19-6-4-5-17(13-19)16-29-23(25(31)32)14-22(28-29)18-9-11-21(12-10-18)33-20-7-2-1-3-8-20/h1-14H,15-16H2,(H,27,30)(H,31,32)

Standard InChI Key:  ALGQHGSYUVQUDQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.9778  -16.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6342  -16.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3718  -15.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8429  -14.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6577  -14.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1287  -14.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.2565  -12.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9233  -15.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7031  -18.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4143  -19.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1027  -17.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3910  -17.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4249  -19.9074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7225  -20.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7331  -21.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0096  -19.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0307  -21.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.3753  -17.2511    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
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 29 30  1  0
 29 31  2  0
 30 32  1  0
 21 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4472679

   ---

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: 461.91

Molecular Weight (Monoisotopic): 461.1142

AlogP: 5.27

#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: 5.01

CX LogD: 1.58

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -1.49

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