SID17515555

ID: ALA1549101

PubChem CID: 2150404

Max Phase: Preclinical

Molecular Formula: C16H10N2O2S

Molecular Weight: 294.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2oc3ccccc3c2[nH]c(=S)n1-c1ccccc1

Standard InChI:  InChI=1S/C16H10N2O2S/c19-15-14-13(11-8-4-5-9-12(11)20-14)17-16(21)18(15)10-6-2-1-3-7-10/h1-9H,(H,17,21)

Standard InChI Key:  QBIYLKSPXQONML-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -0.1288    1.0729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -1.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -0.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.6313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2  6  1  0
  2 10  1  0
  3  9  2  0
  4  9  1  0
  4 11  1  0
  4 12  1  0
  5  7  1  0
  5 11  1  0
  6  7  2  0
  6  9  1  0
  7  8  1  0
  8 10  1  0
  8 13  2  0
 10 14  2  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 18  2  0
 19 21  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1549101

   3-phenyl-2-sulfanylidene-1H-benzofuro[3,2-d]pyrimidin-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: 294.34

Molecular Weight (Monoisotopic): 294.0463

AlogP: 3.79

#Rotatable Bonds: 1

Polar Surface Area: 50.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.64

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -0.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays