4-(2-amino-4-ethyl-5-(p-tolyl)pyridin-3-yl)phenol

ID: ALA5287621

Max Phase: Preclinical

Molecular Formula: C20H20N2O

Molecular Weight: 304.39

Names and Identifiers

Canonical SMILES:  CCc1c(-c2ccc(C)cc2)cnc(N)c1-c1ccc(O)cc1

Standard InChI:  InChI=1S/C20H20N2O/c1-3-17-18(14-6-4-13(2)5-7-14)12-22-20(21)19(17)15-8-10-16(23)11-9-15/h4-12,23H,3H2,1-2H3,(H2,21,22)

Standard InChI Key:  FTBXLLZIXZMDRD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.4296    1.4469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -1.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    1.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10  4  2  0
 11  3  2  0
 11 12  1  0
 12 13  1  0
 14 11  1  0
 15 14  2  0
 16 15  1  0
  2 16  2  0
 14 17  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 20 21  1  0
 22 20  1  0
 23 22  2  0
 17 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287621

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 304.39

Molecular Weight (Monoisotopic): 304.1576

AlogP: 4.57

#Rotatable Bonds: 3

Polar Surface Area: 59.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.76

CX Basic pKa: 6.86

CX LogP: 4.98

CX LogD: 4.88

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: 0.03

References

1. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source

Source(1):

• Scientific Literature