3-benzyl-5-(4-chlorophenyl)-2-thioxo-1H-thieno[2,3-d]pyrimidin-4-one

ID: ALA4571346

Cas Number: 379236-99-4

PubChem CID: 1047836

Max Phase: Preclinical

Molecular Formula: C19H13ClN2OS2

Molecular Weight: 384.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2c(-c3ccc(Cl)cc3)csc2[nH]c(=S)n1Cc1ccccc1

Standard InChI:  InChI=1S/C19H13ClN2OS2/c20-14-8-6-13(7-9-14)15-11-25-17-16(15)18(23)22(19(24)21-17)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,24)

Standard InChI Key:  ILKYRSSTSHMXTC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.7559   -5.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636   -4.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755   -5.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755   -6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636   -6.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -6.3113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -5.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -4.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -3.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -3.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -1.8395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8832   -6.4713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832   -4.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -5.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990   -4.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0073   -5.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0073   -6.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3016   -6.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -6.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636   -4.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  1  6  2  0
  6  7  1  0
  7  8  1  0
  9  8  2  0
  1  9  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 10 15  1  0
 13 16  1  0
  4 17  2  0
  3 18  1  0
 18 19  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 19 24  1  0
  2 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4571346

   3-benzyl-5-(4-chlorophenyl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-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: 384.91

Molecular Weight (Monoisotopic): 384.0158

AlogP: 5.49

#Rotatable Bonds: 3

Polar Surface Area: 37.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.95

CX Basic pKa: ┄

CX LogP: 6.43

CX LogD: 5.91

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.47

Np Likeness Score: -1.66

References

1.  (2017)  Arf6 inhibitors and methods of synthesis and use thereof, 

Source

Source(1):

• Patent Bioactivity Data