2-(4-(tert-butyl)phenyl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol

ID: ALA5286471

Max Phase: Preclinical

Molecular Formula: C17H20N2OS

Molecular Weight: 300.43

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(-c2nc(O)c3c(n2)CCSC3)cc1

Standard InChI:  InChI=1S/C17H20N2OS/c1-17(2,3)12-6-4-11(5-7-12)15-18-14-8-9-21-10-13(14)16(20)19-15/h4-7H,8-10H2,1-3H3,(H,18,19,20)

Standard InChI Key:  WOPOPFZLTYYWDV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.2134    1.0304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    1.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -0.2085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   -1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -2.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   -1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    2.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
 11  9  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  7 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286471

   ---

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: 300.43

Molecular Weight (Monoisotopic): 300.1296

AlogP: 3.94

#Rotatable Bonds: 1

Polar Surface Area: 46.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.83

CX Basic pKa: 1.10

CX LogP: 5.15

CX LogD: 5.15

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: -1.48

References

1. Phull MS, Jadav SS, Gundla R, Mainkar PS..  (2021)  A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors.,  212  [PMID:33445154] [10.1016/j.ejmech.2020.113149]

Source

Source(1):

• Scientific Literature