4-fluoro-N-methyl-N-(3,4,5-trimethoxyphenyl)benzamide

ID: ALA4847213

PubChem CID: 164613220

Max Phase: Preclinical

Molecular Formula: C17H18FNO4

Molecular Weight: 319.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N(C)C(=O)c2ccc(F)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C17H18FNO4/c1-19(17(20)11-5-7-12(18)8-6-11)13-9-14(21-2)16(23-4)15(10-13)22-3/h5-10H,1-4H3

Standard InChI Key:  PEVAFDRAFINQHS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.6152  -30.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140  -31.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289  -32.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452  -31.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424  -30.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270  -30.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246  -29.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007  -30.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992  -32.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604  -32.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742  -31.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893  -32.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714  -30.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869  -30.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859  -29.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703  -29.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541  -29.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586  -30.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089  -29.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863  -30.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986  -32.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617  -32.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679  -28.3922    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
  1  8  1  0
  2  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 13  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 16 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4847213

   ---

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: 319.33

Molecular Weight (Monoisotopic): 319.1220

AlogP: 3.13

#Rotatable Bonds: 5

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -1.12

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