2-(benzylthio)-6-(2-(dimethylamino)ethoxy)-3-(furan-2-ylmethyl)quinazolin-4(3H)-one

ID: ALA4780181

PubChem CID: 162663581

Max Phase: Preclinical

Molecular Formula: C24H25N3O3S

Molecular Weight: 435.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCOc1ccc2nc(SCc3ccccc3)n(Cc3ccco3)c(=O)c2c1

Standard InChI:  InChI=1S/C24H25N3O3S/c1-26(2)12-14-30-19-10-11-22-21(15-19)23(28)27(16-20-9-6-13-29-20)24(25-22)31-17-18-7-4-3-5-8-18/h3-11,13,15H,12,14,16-17H2,1-2H3

Standard InChI Key:  AOMJZZGDRCJYCK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   37.6513  -18.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6501  -19.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3582  -19.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3564  -17.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0650  -18.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0638  -19.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7739  -19.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4898  -19.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4910  -18.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7763  -17.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7763  -17.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9435  -17.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2359  -18.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1997  -17.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9064  -18.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1963  -19.5632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   41.1940  -20.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9006  -20.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8946  -21.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6003  -22.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3101  -21.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3098  -20.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6035  -20.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9870  -19.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7860  -19.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1963  -18.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6509  -17.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5281  -17.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8205  -18.3297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1126  -17.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8206  -19.1469    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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 15  1  0
 13 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4780181

   ---

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: 435.55

Molecular Weight (Monoisotopic): 435.1617

AlogP: 4.27

#Rotatable Bonds: 9

Polar Surface Area: 60.50

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.73

CX LogP: 4.64

CX LogD: 3.29

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: -1.91

References

1. Qiu J,Zhou Q,Zhang Y,Guan M,Li X,Zou Y,Huang X,Zhao Y,Chen W,Gu X.  (2020)  Discovery of novel quinazolinone derivatives as potential anti-HBV and anti-HCC agents.,  205  [PMID:32791397] [10.1016/j.ejmech.2020.112581]

Source

Source(1):

• Scientific Literature