1-(7-(methoxy-11C)quinolin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea

ID: ALA5174733

PubChem CID: 168275719

Max Phase: Preclinical

Molecular Formula: C18H14F3N3O2

Molecular Weight: 361.32

Names and Identifiers

Canonical SMILES:  [11CH3]Oc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)c3)ccnc2c1

Standard InChI:  InChI=1S/C18H14F3N3O2/c1-26-13-5-6-14-15(7-8-22-16(14)10-13)24-17(25)23-12-4-2-3-11(9-12)18(19,20)21/h2-10H,1H3,(H2,22,23,24,25)/i1-1

Standard InChI Key:  SQNUUZACFPKMEP-BJUDXGSMSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.7904   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    1.0334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463   -0.2044    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    0.6208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    0.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -1.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    1.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 19 21  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 20 24  1  0
 22 25  1  0
 25 26  1  0
M  ISO  1  26  11
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 361.32

Molecular Weight (Monoisotopic): 361.1038

AlogP: 4.91

#Rotatable Bonds: 3

Polar Surface Area: 63.25

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.08

CX Basic pKa: 5.26

CX LogP: 4.00

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -1.67

References

1. Chen Z, Haider A, Chen J, Xiao Z, Gobbi L, Honer M, Grether U, Arnold SE, Josephson L, Liang SH..  (2021)  The Repertoire of Small-Molecule PET Probes for Neuroinflammation Imaging: Challenges and Opportunities beyond TSPO.,  64  (24.0): [PMID:34905377] [10.1021/acs.jmedchem.1c01571]

Source

Source(1):

• Scientific Literature