2-Methyl-3-(2-methylphenyl)-7-amino-4(3H)-quinazolinthione

ID: ALA1958381

PubChem CID: 57402724

Max Phase: Preclinical

Molecular Formula: C16H15N3S

Molecular Weight: 281.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1-n1c(C)nc2cc(N)ccc2c1=S

Standard InChI:  InChI=1S/C16H15N3S/c1-10-5-3-4-6-15(10)19-11(2)18-14-9-12(17)7-8-13(14)16(19)20/h3-9H,17H2,1-2H3

Standard InChI Key:  LPNLAEAQCIKBGF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.4812   -0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -1.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9083   -0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6243   -1.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393   -1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3346   -0.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   -0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7607   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4720    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4675    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7456    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6143    0.8135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0553   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3191    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10  5  1  0
  2  3  1  0
 11 12  2  0
  5  6  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
  7  8  2  0
 10 17  2  0
  5  4  2  0
  2 18  1  0
  8  9  1  0
  8 19  1  0
  4  1  1  0
 16 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1958381

   7-Amino-2-methyl-3-(2-methylphenyl)quinazoline-4-thione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 281.38

Molecular Weight (Monoisotopic): 281.0987

AlogP: 3.95

#Rotatable Bonds: 1

Polar Surface Area: 43.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.76

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.54

Np Likeness Score: -1.36

References

1. El-Azab AS, Eltahir KE..  (2012)  Design and synthesis of novel 7-aminoquinazoline derivatives: antitumor and anticonvulsant activities.,  22  (5): [PMID:22326394] [10.1016/j.bmcl.2012.01.071]

Source

Source(1):

• Scientific Literature