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

ID: ALA1086580

Cas Number: 284028-89-3

PubChem CID: 135418940

Product Number: X125899, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H11F3N2OS

Molecular Weight: 312.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2

Standard InChI:  InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)

Standard InChI Key:  KLGQSVMIPOVQAX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.2019    1.1204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -0.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    2.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -1.7671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -2.0691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -0.6401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    1.1204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  6  1  2  0
  2  3  2  0
  2 19  1  0
  4  3  1  0
  4  5  2  0
  4 16  1  0
  5  6  1  0
  5 17  1  0
  6  7  1  0
 21  8  1  0
 21  9  1  0
 21 10  1  0
 11 13  2  0
 11 19  1  0
 12 14  1  0
 12 19  2  0
 13 20  1  0
 14 20  2  0
 15 16  1  0
 15 18  1  0
 17 18  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1086580

   XAV-939

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: 312.32

Molecular Weight (Monoisotopic): 312.0544

AlogP: 3.66

#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: 1.05

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: -1.62

References

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Source

Source(6):

• Scientific Literature
• PubChem BioAssays
• AstraZeneca Deposited Data
• Patent Bioactivity Data
• SARS-CoV-2 Screening Data 2020-21
• Fraunhofer HDAC6