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

ID: ALA4861793

PubChem CID: 30938083

Max Phase: Preclinical

Molecular Formula: C17H20N2O5

Molecular Weight: 332.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1

Standard InChI:  InChI=1S/C17H20N2O5/c1-21-13-7-5-11(6-8-13)18-17(20)19-12-9-14(22-2)16(24-4)15(10-12)23-3/h5-10H,1-4H3,(H2,18,19,20)

Standard InChI Key:  PHOMOVLNPWPPPU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   33.2816  -17.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2803  -17.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9952  -18.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7116  -17.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7088  -17.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9934  -16.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9910  -15.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7041  -15.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5670  -16.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5668  -15.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5656  -18.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8514  -17.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4267  -18.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1406  -17.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1393  -17.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.8557  -18.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5695  -17.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2832  -18.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9966  -17.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9958  -17.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2756  -16.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5653  -17.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7090  -16.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4247  -17.1461    0.0000 C   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
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861793

   1-(4-Methoxyphenyl)-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: 332.36

Molecular Weight (Monoisotopic): 332.1372

AlogP: 3.37

#Rotatable Bonds: 6

Polar Surface Area: 78.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.56

CX Basic pKa: ┄

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -0.83

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