1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)urea

ID: ALA1213924

PubChem CID: 46919120

Max Phase: Preclinical

Molecular Formula: C24H18ClF3N6O

Molecular Weight: 498.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C24H18ClF3N6O/c1-14-4-5-17(32-23(35)31-16-6-7-19(25)18(11-16)24(26,27)28)12-21(14)34-22-30-10-8-20(33-22)15-3-2-9-29-13-15/h2-13H,1H3,(H,30,33,34)(H2,31,32,35)

Standard InChI Key:  VZONEKWHHXKRRX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   19.3750  -11.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
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 35 32  2  0
 17 29  1  0
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 26  8  2  0
 33 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1213924

   1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)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: 498.90

Molecular Weight (Monoisotopic): 498.1183

AlogP: 6.91

#Rotatable Bonds: 5

Polar Surface Area: 91.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.48

CX Basic pKa: 4.26

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.85

References

1. Dietrich J, Hulme C, Hurley LH..  (2010)  The design, synthesis, and evaluation of 8 hybrid DFG-out allosteric kinase inhibitors: a structural analysis of the binding interactions of Gleevec, Nexavar, and BIRB-796.,  18  (15): [PMID:20621496] [10.1016/j.bmc.2010.05.063]

Source

Source(1):

• Scientific Literature