4-((1H-1,2,4-triazol-3-yl)thio)-6,7-dimethoxyquinazoline

ID: ALA4876782

PubChem CID: 164626200

Max Phase: Preclinical

Molecular Formula: C12H11N5O2S

Molecular Weight: 289.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Sc3nc[nH]n3)c2cc1OC

Standard InChI:  InChI=1S/C12H11N5O2S/c1-18-9-3-7-8(4-10(9)19-2)13-5-14-11(7)20-12-15-6-16-17-12/h3-6H,1-2H3,(H,15,16,17)

Standard InChI Key:  YVHLQKKCQKAWQV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   11.4764  -12.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753  -13.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1833  -14.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1815  -12.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8901  -12.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8909  -13.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5994  -14.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077  -13.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3030  -12.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5939  -12.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7686  -12.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0610  -12.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7672  -14.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598  -13.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5895  -11.7367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2950  -11.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0423  -11.6483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5859  -11.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1735  -10.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3752  -10.5068    0.0000 N   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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 20  2  0
 20 16  1  0
 19 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876782

   ---

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: 289.32

Molecular Weight (Monoisotopic): 289.0633

AlogP: 1.92

#Rotatable Bonds: 4

Polar Surface Area: 85.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.67

CX Basic pKa: 1.62

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -1.12

References

1. Li Z, Qin T, Li Z, Zhao X, Zhang X, Zhao T, Yang N, Miao J, Ma J, Zhang Z..  (2021)  Discovery of quinazoline derivatives as a novel class of potent and in vivo efficacious LSD1 inhibitors by drug repurposing.,  225  [PMID:34416665] [10.1016/j.ejmech.2021.113778]

Source

Source(1):

• Scientific Literature