N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-quinazolin-4-amine

ID: ALA4476263

PubChem CID: 148048073

Max Phase: Preclinical

Molecular Formula: C23H25F3N4O2S

Molecular Weight: 478.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCS(=O)(=O)CC3)ccc2n1

Standard InChI:  InChI=1S/C23H25F3N4O2S/c1-13(17-9-18(23(24,25)26)12-19(27)10-17)28-22-20-11-16(3-4-21(20)29-14(2)30-22)15-5-7-33(31,32)8-6-15/h3-4,9-13,15H,5-8,27H2,1-2H3,(H,28,29,30)/t13-/m1/s1

Standard InChI Key:  JFUPYEPKTMVHJL-CYBMUJFWSA-N

Molfile:  

 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.9554   -5.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5509   -6.4509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3679   -6.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331   -3.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1237   -6.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606   -7.6975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -3.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9980   -8.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2825   -7.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -6.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7118   -8.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2821   -3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1304   -7.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5615   -6.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221   -8.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8397   -6.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2819   -8.9356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599   -3.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -8.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -4.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9984   -7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5617   -5.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085   -7.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8415   -7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827   -6.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2849   -4.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4185   -7.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5513   -7.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869   -3.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362   -2.7364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4238   -3.9594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -3.1449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  6 18  1  0
 22  9  1  0
  7  4  1  0
  7 21  2  0
 15 28  2  0
 18 17  2  0
 16  5  1  0
  8 11  2  0
 23 27  2  0
 17  8  1  0
 24 22  2  0
 25 29  1  0
 13 25  1  0
 11 15  1  0
 26  9  1  0
 27 12  1  0
 29  2  1  0
  9  6  2  0
 13 28  1  0
 28 24  1  0
 21 23  1  0
 14 26  1  0
 13  5  1  0
  2 16  1  0
 22  8  1  0
 12 19  2  0
 23 14  1  0
 18 20  1  0
 19  7  1  0
 14 10  1  6
 12 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476263

   ---

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: 478.54

Molecular Weight (Monoisotopic): 478.1650

AlogP: 5.00

#Rotatable Bonds: 4

Polar Surface Area: 97.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.78

CX LogP: 3.71

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -1.39

References

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

Source

Source(1):

• Patent Bioactivity Data