SID124949488

ID: ALA3392648

PubChem CID: 42397631

Max Phase: Preclinical

Molecular Formula: C22H26N4O2S

Molecular Weight: 410.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(S(=O)(=O)NCc2nc(N3CCCC3)c3cccc(C)c3n2)cc1

Standard InChI:  InChI=1S/C22H26N4O2S/c1-3-17-9-11-18(12-10-17)29(27,28)23-15-20-24-21-16(2)7-6-8-19(21)22(25-20)26-13-4-5-14-26/h6-12,23H,3-5,13-15H2,1-2H3

Standard InChI Key:  LUZOHUVDRXEXBV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 32  0  0  1  0  0  0  0  0999 V2000
    2.2257    1.5936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    1.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    2.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    5.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    3.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010    3.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    2.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    4.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161    3.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    5.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483    4.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320    5.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398    5.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    5.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    6.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694    6.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581    3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  7  1  0
  1 14  1  0
  4  9  1  0
  4 18  1  0
  4 19  1  0
  5  9  2  0
  5 11  1  0
  6 10  1  0
  6 11  2  0
  7 15  1  0
  8  9  1  0
  8 10  1  0
  8 13  2  0
 10 12  2  0
 11 15  1  0
 12 16  1  0
 12 24  1  0
 13 17  1  0
 14 20  2  0
 14 21  1  0
 16 17  2  0
 18 23  1  0
 19 22  1  0
 20 26  1  0
 21 27  2  0
 22 23  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392648

   4-ethyl-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: 410.54

Molecular Weight (Monoisotopic): 410.1776

AlogP: 3.58

#Rotatable Bonds: 6

Polar Surface Area: 75.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.36

CX Basic pKa: 3.82

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays