(R)-5-(2-methyl-4-(1-m-tolylethylamino)quinazolin-6-yl)pyridin-2(1H)-one

ID: ALA4474187

PubChem CID: 155536905

Max Phase: Preclinical

Molecular Formula: C23H22N4O

Molecular Weight: 370.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(-c4ccc(=O)[nH]c4)cc23)c1

Standard InChI:  InChI=1S/C23H22N4O/c1-14-5-4-6-17(11-14)15(2)25-23-20-12-18(19-8-10-22(28)24-13-19)7-9-21(20)26-16(3)27-23/h4-13,15H,1-3H3,(H,24,28)(H,25,26,27)/t15-/m1/s1

Standard InChI Key:  UFDFNCXQIPQFMK-OAHLLOKOSA-N

Molfile:  

 
     RDKit          2D

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    8.2957   -2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042   -2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0031   -3.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111   -3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208   -3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4179   -2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093   -2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7109   -4.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0031   -5.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4185   -5.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4183   -5.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7101   -6.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4177   -7.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0015   -7.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1249   -6.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1245   -7.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287   -7.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5339   -7.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303   -6.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8255   -5.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2361   -5.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448   -6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6485   -5.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6489   -5.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9395   -4.6930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2296   -5.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3563   -4.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 17  1  0
 16 11  1  0
 13 15  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  2  0
  2  1  1  0
 20 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474187

   ---

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: 370.46

Molecular Weight (Monoisotopic): 370.1794

AlogP: 4.78

#Rotatable Bonds: 4

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.25

CX Basic pKa: 5.74

CX LogP: 4.68

CX LogD: 4.67

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -1.20

References

1.  (2018)  Novel benzylamino substituted quinazolines and derivatives as sos1 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data