SID124949940

ID: ALA3392639

PubChem CID: 42423739

Max Phase: Preclinical

Molecular Formula: C22H26N4O4S

Molecular Weight: 442.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)NCc2nc(N3CCCC3)c3cccc(C)c3n2)cc1OC

Standard InChI:  InChI=1S/C22H26N4O4S/c1-15-7-6-8-17-21(15)24-20(25-22(17)26-11-4-5-12-26)14-23-31(27,28)16-9-10-18(29-2)19(13-16)30-3/h6-10,13,23H,4-5,11-12,14H2,1-3H3

Standard InChI Key:  UQXAKPDARXTISR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  1  0  0  0  0  0999 V2000
    2.2242    1.5923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363    1.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    0.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -1.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    3.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    5.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    2.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    4.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    4.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    3.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130    5.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -0.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    4.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353    5.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    5.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    6.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    6.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573    3.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  9  1  0
  1 14  1  0
  4 19  1  0
  4 30  1  0
  5 20  1  0
  5 31  1  0
  6 11  2  0
  6 13  1  0
  7 11  1  0
  7 24  1  0
  7 25  1  0
  8 12  1  0
  8 13  2  0
  9 17  1  0
 10 11  1  0
 10 12  1  0
 10 16  2  0
 12 15  2  0
 13 17  1  0
 14 18  2  0
 14 21  1  0
 15 22  1  0
 15 29  1  0
 16 23  1  0
 18 19  1  0
 19 20  2  0
 20 26  1  0
 21 26  2  0
 22 23  2  0
 24 27  1  0
 25 28  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392639

   3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide

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: 442.54

Molecular Weight (Monoisotopic): 442.1675

AlogP: 3.03

#Rotatable Bonds: 7

Polar Surface Area: 93.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.25

CX Basic pKa: 3.82

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays