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

ID: ALA4859058

PubChem CID: 164615939

Max Phase: Preclinical

Molecular Formula: C18H21NO5

Molecular Weight: 331.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N(C)c2cc(OC)c(OC)c(OC)c2)cc1

Standard InChI:  InChI=1S/C18H21NO5/c1-19(18(20)12-6-8-14(21-2)9-7-12)13-10-15(22-3)17(24-5)16(11-13)23-4/h6-11H,1-5H3

Standard InChI Key:  UVXJYAUHEOCYBS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   18.8775  -30.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8763  -31.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5911  -32.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3075  -31.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3047  -30.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5893  -30.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5868  -29.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1628  -30.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1615  -32.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0227  -32.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7364  -31.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4516  -32.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7337  -30.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4492  -30.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4481  -29.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7325  -29.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0163  -29.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0208  -30.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8711  -29.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4485  -30.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1608  -32.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0239  -32.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7302  -28.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4434  -28.0069    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
  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
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4859058

   ---

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: 331.37

Molecular Weight (Monoisotopic): 331.1420

AlogP: 3.00

#Rotatable Bonds: 6

Polar Surface Area: 57.23

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: -0.78

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