N,2-dimethyl-N-(3,4,5-trimethoxyphenyl)pyridin-4-amine

ID: ALA4876977

PubChem CID: 164626575

Max Phase: Preclinical

Molecular Formula: C16H20N2O3

Molecular Weight: 288.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N(C)c2ccnc(C)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C16H20N2O3/c1-11-8-12(6-7-17-11)18(2)13-9-14(19-3)16(21-5)15(10-13)20-4/h6-10H,1-5H3

Standard InChI Key:  UQJRQDFLZFGXKQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   17.5208  -22.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5190  -20.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2345  -21.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2352  -22.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8060  -22.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8083  -21.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5154  -20.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2282  -19.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9439  -20.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6561  -19.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6530  -18.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9318  -18.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2226  -18.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3652  -18.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0820  -18.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7993  -19.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3721  -20.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9253  -17.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6366  -17.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0851  -19.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9509  -22.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  4  2  0
  3  2  2  0
  2  6  1  0
  3  4  1  0
  5  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
  7 16  1  0
 10 17  1  0
 12 18  1  0
 18 19  1  0
 17 20  1  0
  4 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876977

   ---

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: 288.35

Molecular Weight (Monoisotopic): 288.1474

AlogP: 3.18

#Rotatable Bonds: 5

Polar Surface Area: 43.82

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.61

CX LogP: 2.08

CX LogD: 1.04

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -0.45

References

1. Ren Y, Ruan Y, Cheng B, Li L, Liu J, Fang Y, Chen J..  (2021)  Design, synthesis and biological evaluation of novel acridine and quinoline derivatives as tubulin polymerization inhibitors with anticancer activities.,  46  [PMID:34455231] [10.1016/j.bmc.2021.116376]

Source

Source(1):

• Scientific Literature