SID4249415

ID: ALA1603542

PubChem CID: 3243373

Max Phase: Preclinical

Molecular Formula: C24H22N4O3S

Molecular Weight: 446.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1)N1CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C24H22N4O3S/c29-22(27-12-10-26(11-13-27)18-5-2-1-3-6-18)17-8-9-20-21(15-17)25-24(32)28(23(20)30)16-19-7-4-14-31-19/h1-9,14-15H,10-13,16H2,(H,25,32)

Standard InChI Key:  KUVYCHRDFZKBHJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   -3.5853    2.4166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564   -0.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    3.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860    1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    1.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    2.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    2.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535    0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930    2.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0
  2 11  2  0
  3 16  2  0
  4 19  1  0
  4 26  1  0
  5 11  1  0
  5 12  1  0
  5 18  1  0
  6 10  1  0
  6 12  1  0
  7 16  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 10  1  0
  9 11  1  0
  9 15  2  0
 10 14  2  0
 13 14  1  0
 13 16  1  0
 13 17  2  0
 15 17  1  0
 18 19  1  0
 19 25  2  0
 20 22  1  0
 21 23  1  0
 24 28  2  0
 24 29  1  0
 25 27  1  0
 26 27  2  0
 28 30  1  0
 29 31  2  0
 30 32  2  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603542

   3-(2-furylmethyl)-7-[(4-phenylpiperazin-1-yl)carbonyl]-2-thioxo-2,3-dihydroquinazolin-4(1H)-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: 446.53

Molecular Weight (Monoisotopic): 446.1413

AlogP: 3.66

#Rotatable Bonds: 4

Polar Surface Area: 74.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.90

CX Basic pKa: 3.42

CX LogP: 4.33

CX LogD: 3.78

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays