N-(4-methoxyphenyl)-N,2-dimethylpyridin-4-amine

ID: ALA4874505

PubChem CID: 164628830

Max Phase: Preclinical

Molecular Formula: C14H16N2O

Molecular Weight: 228.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N(C)c2ccnc(C)c2)cc1

Standard InChI:  InChI=1S/C14H16N2O/c1-11-10-13(8-9-15-11)16(2)12-4-6-14(17-3)7-5-12/h4-10H,1-3H3

Standard InChI Key:  AYCKDJZRXKAISP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   40.1539  -15.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.1521  -13.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8675  -14.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8682  -14.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4391  -14.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4414  -14.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1485  -12.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.8613  -12.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5769  -12.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2892  -12.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2861  -11.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5648  -11.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8556  -11.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9982  -11.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.7150  -11.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4323  -12.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5839  -15.2628    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
  4 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874505

   ---

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: 228.29

Molecular Weight (Monoisotopic): 228.1263

AlogP: 3.17

#Rotatable Bonds: 3

Polar Surface Area: 25.36

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.63

CX LogP: 2.39

CX LogD: 1.34

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -0.83

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