1-(4-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)urea

ID: ALA4865832

PubChem CID: 4408874

Max Phase: Preclinical

Molecular Formula: C16H17FN2O4

Molecular Weight: 320.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)Nc2ccc(F)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C16H17FN2O4/c1-21-13-8-12(9-14(22-2)15(13)23-3)19-16(20)18-11-6-4-10(17)5-7-11/h4-9H,1-3H3,(H2,18,19,20)

Standard InChI Key:  BUBLTIOSTIOCQY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.3526  -16.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3515  -17.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0662  -18.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7827  -17.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7798  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0644  -16.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0620  -15.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7752  -15.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6380  -16.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6378  -15.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6366  -18.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9226  -17.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4978  -18.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2116  -17.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2103  -16.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9267  -18.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6405  -17.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3544  -18.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0676  -17.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0668  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467  -16.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6363  -16.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7801  -16.5483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4865832

   1-(4-Fluorophenyl)-3-(3,4,5-trimethoxyphenyl)urea

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: 320.32

Molecular Weight (Monoisotopic): 320.1172

AlogP: 3.50

#Rotatable Bonds: 5

Polar Surface Area: 68.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.51

CX Basic pKa: ┄

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -1.17

References

1. Lawson C, Ahmed Alta TB, Moschou G, Skamnaki V, Solovou TGA, Topham C, Hayes J, Snape TJ..  (2021)  Novel diarylamides and diarylureas with N-substitution dependent activity against medulloblastoma.,  225  [PMID:34391032] [10.1016/j.ejmech.2021.113751]

Source

Source(1):

• Scientific Literature