1-(4-((6-((3-(Pyrrolidin-1-ylmethyl)phenyl)amino)pyrimidin-4-yl)-oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea

ID: ALA4867760

PubChem CID: 164621839

Max Phase: Preclinical

Molecular Formula: C29H27F3N6O2

Molecular Weight: 548.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Oc2cc(Nc3cccc(CN4CCCC4)c3)ncn2)cc1)Nc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C29H27F3N6O2/c30-29(31,32)21-6-4-8-24(16-21)37-28(39)36-22-9-11-25(12-10-22)40-27-17-26(33-19-34-27)35-23-7-3-5-20(15-23)18-38-13-1-2-14-38/h3-12,15-17,19H,1-2,13-14,18H2,(H,33,34,35)(H2,36,37,39)

Standard InChI Key:  CHFUZHKHPUYRJZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.0729  -18.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  2  1  0
  4  5  2  0
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  6  7  2  0
  7  4  1  0
  6  8  1  0
  8  9  1  0
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 21  2  1  0
  2 25  1  0
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 29 30  2  0
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 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4867760

   ---

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: 548.57

Molecular Weight (Monoisotopic): 548.2148

AlogP: 7.27

#Rotatable Bonds: 8

Polar Surface Area: 91.41

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.53

CX Basic pKa: 9.16

CX LogP: 6.55

CX LogD: 4.79

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.69

References

1. Patterson JR, Graves AP, Stoy P, Cheung M, Desai TA, Fries H, Gatto GJ, Holt DA, Shewchuk L, Totoritis R, Wang L, Kallander LS..  (2021)  Identification of Diarylurea Inhibitors of the Cardiac-Specific Kinase TNNI3K by Designing Selectivity Against VEGFR2, p38α, and B-Raf.,  64  (21.0): [PMID:34699203] [10.1021/acs.jmedchem.1c00700]

Source

Source(1):

• Scientific Literature