6-(3,5-Dimethylisoxazol-4-yl)-1-methyl-4-phenyl-3-((2-phenylthiazol-4-yl)methyl)-3,4-dihydroquinazolin-2(1H)-one

ID: ALA4877162

PubChem CID: 164625994

Max Phase: Preclinical

Molecular Formula: C30H26N4O2S

Molecular Weight: 506.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1csc(-c3ccccc3)n1)C(=O)N2C

Standard InChI:  InChI=1S/C30H26N4O2S/c1-19-27(20(2)36-32-19)23-14-15-26-25(16-23)28(21-10-6-4-7-11-21)34(30(35)33(26)3)17-24-18-37-29(31-24)22-12-8-5-9-13-22/h4-16,18,28H,17H2,1-3H3

Standard InChI Key:  LQSGAGVAHHBISN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 37 42  0  0  0  0  0  0  0  0999 V2000
   36.8176  -18.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8164  -19.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5245  -19.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5227  -17.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2313  -18.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2301  -19.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9402  -19.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6561  -19.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.6573  -18.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9426  -17.8620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9390  -20.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2285  -20.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2259  -21.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9330  -21.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6442  -21.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6433  -20.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3626  -19.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0715  -19.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8147  -19.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.3632  -18.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9566  -18.1282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   41.1568  -18.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1731  -18.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5026  -19.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3143  -19.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7973  -19.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4629  -18.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6522  -18.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9426  -17.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3660  -17.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1088  -19.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3625  -19.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8152  -19.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2233  -20.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0227  -20.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1932  -18.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6296  -20.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 11  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 20 23  1  0
 10 29  1  0
  9 30  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 31  2  0
  2 31  1  0
 32 36  1  0
 35 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877162

   ---

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: 506.63

Molecular Weight (Monoisotopic): 506.1776

AlogP: 7.24

#Rotatable Bonds: 5

Polar Surface Area: 62.47

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.03

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: -1.29

References

1. Fang L, Hu Z, Yang Y, Chen P, Zhou J, Zhang H..  (2021)  Discovery of 3,5-dimethylisoxazole derivatives as novel, potent inhibitors for bromodomain and extraterminal domain (BET) family.,  39  [PMID:33862375] [10.1016/j.bmc.2021.116133]

Source

Source(1):

• Scientific Literature