1-(3-(3-(3-chloro-5-methoxyphenyl)-4-(pyridin-4-yl)-1H-pyrazol-1-yl)phenyl)-3-(3,4-dichlorophenyl)urea

ID: ALA4576108

PubChem CID: 155564359

Max Phase: Preclinical

Molecular Formula: C28H20Cl3N5O2

Molecular Weight: 564.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)cc2-c2ccncc2)c1

Standard InChI:  InChI=1S/C28H20Cl3N5O2/c1-38-23-12-18(11-19(29)13-23)27-24(17-7-9-32-10-8-17)16-36(35-27)22-4-2-3-20(14-22)33-28(37)34-21-5-6-25(30)26(31)15-21/h2-16H,1H3,(H2,33,34,37)

Standard InChI Key:  NCIAIIVXYRPTDW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4576108

   ---

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: 564.86

Molecular Weight (Monoisotopic): 563.0683

AlogP: 8.21

#Rotatable Bonds: 6

Polar Surface Area: 81.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.36

CX Basic pKa: 4.25

CX LogP: 7.32

CX LogD: 7.32

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -1.71

References

1. El-Gamal MI, Park BJ, Oh CH..  (2018)  Synthesis, in vitro antiproliferative activity, and kinase inhibitory effects of pyrazole-containing diarylureas and diarylamides.,  156  [PMID:30006168] [10.1016/j.ejmech.2018.07.008]

2. Tarazi H, El-Gamal MI, Oh CH..  (2019)  Discovery of highly potent V600E-B-RAF kinase inhibitors: Molecular modeling study.,  27  (4): [PMID:30660499] [10.1016/j.bmc.2019.01.004]

Source

Source(1):

• Scientific Literature