1-(3-(3-(4-Chloro-3-hydroxyphenyl)-4-(pyridin-4-yl)-1Hpyrazol-1-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea

ID: ALA2441798

PubChem CID: 71739837

Max Phase: Preclinical

Molecular Formula: C28H19ClF3N5O2

Molecular Weight: 549.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)c1)Nc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C28H19ClF3N5O2/c29-24-8-7-18(13-25(24)38)26-23(17-9-11-33-12-10-17)16-37(36-26)22-6-2-5-21(15-22)35-27(39)34-20-4-1-3-19(14-20)28(30,31)32/h1-16,38H,(H2,34,35,39)

Standard InChI Key:  HMZVXEPIWCERKW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   20.8524  -16.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629  -16.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0267  -16.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5574  -15.3157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1043  -14.6536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  3  4  2  0
  4  5  1  0
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  5 20  1  0
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 36 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2441798

   1-[3-[3-(4-Chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 549.94

Molecular Weight (Monoisotopic): 549.1179

AlogP: 7.62

#Rotatable Bonds: 5

Polar Surface Area: 92.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.53

CX Basic pKa: 4.25

CX LogP: 6.85

CX LogD: 6.61

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -1.59

References

1. El-Gamal MI, Park YS, Chi DY, Yoo KH, Oh CH..  (2013)  New triarylpyrazoles as broad-spectrum anticancer agents: design, synthesis, and biological evaluation.,  65  [PMID:23732996] [10.1016/j.ejmech.2013.04.067]

Source

Source(1):

• Scientific Literature