3-(5-mercapto-1,3,4-thiadiazol-2-yl)-2-methylquinazolin-4(3H)-one

ID: ALA5283850

Max Phase: Preclinical

Molecular Formula: C11H8N4OS2

Molecular Weight: 276.35

Names and Identifiers

Canonical SMILES:  Cc1nc2ccccc2c(=O)n1-c1nnc(S)s1

Standard InChI:  InChI=1S/C11H8N4OS2/c1-6-12-8-5-3-2-4-7(8)9(16)15(6)10-13-14-11(17)18-10/h2-5H,1H3,(H,14,17)

Standard InChI Key:  VLCJTAGXWCJKPC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0217   -0.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    1.1140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.0420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.7112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    1.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389   -0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -1.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  2  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
  2  6  1  0
  7  5  1  0
  1  8  1  0
  8  9  2  0
 10  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  2  0
 15 16  1  0
 16 17  2  0
 17  1  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5283850

   ---

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: 276.35

Molecular Weight (Monoisotopic): 276.0140

AlogP: 1.83

#Rotatable Bonds: 1

Polar Surface Area: 60.67

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.56

CX Basic pKa: 0.21

CX LogP: 1.89

CX LogD: 1.09

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: -1.68

References

1. Plescia F, Maggio B, Daidone G, Raffa D..  (2021)  4-(3H)-quinazolinones N-3 substituted with a five membered heterocycle: A promising scaffold towards bioactive molecules.,  213  [PMID:33309162] [10.1016/j.ejmech.2020.113070]

Source

Source(1):

• Scientific Literature