2-Chloro-N-(4-((5-(hydroxymethyl)-3-(4-phenoxyphenyl)-1H-pyrazol-1-yl)methyl)phenyl)acetamide

ID: ALA4444877

PubChem CID: 141741213

Max Phase: Preclinical

Molecular Formula: C25H22ClN3O3

Molecular Weight: 447.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCl)Nc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)cc1

Standard InChI:  InChI=1S/C25H22ClN3O3/c26-15-25(31)27-20-10-6-18(7-11-20)16-29-21(17-30)14-24(28-29)19-8-12-23(13-9-19)32-22-4-2-1-3-5-22/h1-14,30H,15-17H2,(H,27,31)

Standard InChI Key:  VAJNCPNDWPSXKS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.2084   -6.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -6.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   -6.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693   -5.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5933   -7.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5552   -4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837   -3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1540   -2.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3076   -3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207   -3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8207   -5.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -8.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -8.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138   -8.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001   -7.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884   -7.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   -8.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395   -9.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4532  -10.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379  -10.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652  -11.0122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
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  4  8  1  0
 11 14  1  0
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 15 16  2  0
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  1 21  1  0
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  7 23  2  0
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 24 25  2  0
 25 26  1  0
 26 27  2  0
 27  7  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4444877

   ---

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: 447.92

Molecular Weight (Monoisotopic): 447.1350

AlogP: 5.06

#Rotatable Bonds: 8

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.49

CX Basic pKa: 1.86

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.31

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