N-(2-([1,1'-biphenyl]-3-yl)ethyl)-6-fluoroquinazolin-4-amine

ID: ALA5279831

Max Phase: Preclinical

Molecular Formula: C22H18FN3

Molecular Weight: 343.41

Names and Identifiers

Canonical SMILES:  Fc1ccc2ncnc(NCCc3cccc(-c4ccccc4)c3)c2c1

Standard InChI:  InChI=1S/C22H18FN3/c23-19-9-10-21-20(14-19)22(26-15-25-21)24-12-11-16-5-4-8-18(13-16)17-6-2-1-3-7-17/h1-10,13-15H,11-12H2,(H,24,25,26)

Standard InChI Key:  JVMGKKWNIHYGJH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -3.5697   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -0.8242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -2.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    0.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -0.4104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  7 11  1  0
 11 12  1  0
  1 13  1  0
 12 14  1  0
 14 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 21 19  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 25 24  1  0
 21 26  1  0
 26 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5279831

   ---

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: 343.41

Molecular Weight (Monoisotopic): 343.1485

AlogP: 5.09

#Rotatable Bonds: 5

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.99

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.12

References

1. Elsocht M, Giron P, De Grève J, Ballet S..  (2023)  Second generation Spautin-1 analogues targeting EGFR-mutant non-small cell lung cancer cells.,  79  [PMID:36410591] [10.1016/j.bmcl.2022.129066]

Source

Source(1):

• Scientific Literature