[11C]-1-(3-(6,7-Dimethoxyquinazolin-4-yloxy)phenyl)-3-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)urea hydrochloride

ID: ALA3309923

PubChem CID: 118706194

Max Phase: Preclinical

Molecular Formula: C24H23ClF3N5O5

Molecular Weight: 517.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Oc3cccc(N[11C](=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC.Cl

Standard InChI:  InChI=1S/C24H22F3N5O5.ClH/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21;/h5-12H,1-4H3,(H2,30,31,32,33);1H/i22-1;

Standard InChI Key:  XCZIYUDQUDWQHI-NCFRKMOGSA-N

Molfile:  

     RDKit          2D

 38 40  0  0  0  0  0  0  0  0999 V2000
   11.7495   -3.6881    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4362   -4.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350   -5.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8634   -4.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481   -3.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8663   -5.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1491   -5.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8624   -6.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2969   -3.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -4.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1523   -4.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -4.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4214   -4.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -5.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -2.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -2.8925    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -2.0568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -2.0917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8623   -7.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1479   -8.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2958   -6.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2975   -7.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  7  1  0
  6  4  1  0
  4  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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  3 12  1  0
 12 13  1  0
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 15 16  2  0
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 17 19  1  0
 19 20  1  0
 20 21  1  0
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 20 23  2  0
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 25 26  1  0
 26 27  1  0
 27 22  2  0
 25 28  1  0
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 28 30  1  0
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 29 32  1  0
 29 33  1  0
 29 34  1  0
  9 35  1  0
 35 36  1  0
 10 37  1  0
 37 38  1  0
M  ISO  1  20  11
M  END

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: 517.46

Molecular Weight (Monoisotopic): 517.1573

AlogP: 5.91

#Rotatable Bonds: 7

Polar Surface Area: 120.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.26

CX Basic pKa: 2.90

CX LogP: 5.14

CX LogD: 5.09

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.37

References

1. Shimoda Y, Yui J, Fujinaga M, Xie L, Kumata K, Ogawa M, Yamasaki T, Hatori A, Kawamura K, Zhang MR..  (2014)  [(11)C-carbonyl]CEP-32496: radiosynthesis, biodistribution and PET study of brain uptake in P-gp/BCRP knockout mice.,  24  (15): [PMID:24930831] [10.1016/j.bmcl.2014.05.045]

Source

Source(1):

• Scientific Literature