2-(piperidin-1-yl)-6-(thianthren-1-yl)-4H-pyran-4-one

ID: ALA4789596

PubChem CID: 9843544

Max Phase: Preclinical

Molecular Formula: C22H19NO2S2

Molecular Weight: 393.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCCCC2)c1

Standard InChI:  InChI=1S/C22H19NO2S2/c24-15-13-17(25-21(14-15)23-11-4-1-5-12-23)16-7-6-10-20-22(16)27-19-9-3-2-8-18(19)26-20/h2-3,6-10,13-14H,1,4-5,11-12H2

Standard InChI Key:  BTWCDURTLMJVNW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.7152  -10.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7140  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289  -12.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452  -11.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4270  -10.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415  -10.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496  -10.3642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206   -9.5450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348   -9.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471   -9.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5566   -9.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8383   -7.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317   -8.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2706   -9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2701  -10.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9813  -10.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6974  -10.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979   -9.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9823   -9.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795  -11.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4131   -9.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1244   -9.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8374   -9.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8430   -8.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1294   -7.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4102   -8.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  7 10  1  0
  9  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 15 16  2  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 11 15  1  0
 17 21  2  0
 19 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4789596

   2-Piperidin-1-yl-6-thianthren-1-yl-pyran-4-one

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: 393.53

Molecular Weight (Monoisotopic): 393.0857

AlogP: 5.91

#Rotatable Bonds: 2

Polar Surface Area: 33.45

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.46

CX LogD: 5.46

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -0.29

References

1. Myers SH,Ortega JA,Cavalli A.  (2020)  Synthetic Lethality through the Lens of Medicinal Chemistry.,  63  (23.0): [PMID:33135887] [10.1021/acs.jmedchem.0c00766]

Source

Source(1):

• Scientific Literature