SID24407639

ID: ALA1604461

PubChem CID: 16028994

Max Phase: Preclinical

Molecular Formula: C20H20N2O2S

Molecular Weight: 352.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N2CCN(c3csc4ccccc4c3=O)CC2)cc1

Standard InChI:  InChI=1S/C20H20N2O2S/c1-24-16-8-6-15(7-9-16)21-10-12-22(13-11-21)18-14-25-19-5-3-2-4-17(19)20(18)23/h2-9,14H,10-13H2,1H3

Standard InChI Key:  SQCWWUMBHXTTRO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.8624    4.9973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    2.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5782    0.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    3.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    2.5223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    3.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    3.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    3.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    3.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    3.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    3.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    4.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    3.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1493    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8637    1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1493    0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8637    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5782    0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 10  1  0
  2  7  2  0
  3 22  1  0
  3 25  1  0
  4  6  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 15  1  0
  5 16  1  0
  6  7  1  0
  6 10  2  0
  7  8  1  0
  8  9  2  0
  8 14  1  0
  9 17  1  0
 11 15  1  0
 12 16  1  0
 13 20  2  0
 13 21  1  0
 14 18  2  0
 17 19  2  0
 18 19  1  0
 20 23  1  0
 21 24  2  0
 22 23  2  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604461

   3-[4-(4-methoxyphenyl)piperazin-1-yl]-4H-thiochromen-4-one

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: 352.46

Molecular Weight (Monoisotopic): 352.1245

AlogP: 3.60

#Rotatable Bonds: 3

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.02

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.22

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays