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

ID: ALA4847123

Cas Number: 710319-51-0

PubChem CID: 2987805

Max Phase: Preclinical

Molecular Formula: C16H16FNO4

Molecular Weight: 305.31

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H16FNO4/c1-20-13-8-12(9-14(21-2)15(13)22-3)18-16(19)10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H,18,19)

Standard InChI Key:  MTFKAPQRQRXNKV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   23.1854   -3.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1842   -4.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8923   -4.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6019   -4.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5991   -3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8905   -2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8880   -1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5945   -1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4775   -2.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4774   -1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4762   -4.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7688   -4.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3103   -4.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0173   -4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7257   -4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0160   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7223   -5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4298   -5.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1379   -5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1340   -4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4259   -4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8468   -5.6345    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  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4847123

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

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: 305.31

Molecular Weight (Monoisotopic): 305.1063

AlogP: 3.10

#Rotatable Bonds: 5

Polar Surface Area: 56.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -1.15

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