SID124949744

ID: ALA3392642

PubChem CID: 42418997

Max Phase: Preclinical

Molecular Formula: C20H21FN4O2S

Molecular Weight: 400.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc2c(N3CCCC3)nc(CNS(=O)(=O)c3ccccc3F)nc12

Standard InChI:  InChI=1S/C20H21FN4O2S/c1-14-7-6-8-15-19(14)23-18(24-20(15)25-11-4-5-12-25)13-22-28(26,27)17-10-3-2-9-16(17)21/h2-3,6-10,22H,4-5,11-13H2,1H3

Standard InChI Key:  LWRXCJLBVLIGPS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  1  0  0  0  0  0999 V2000
    2.2200    1.5942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    1.6006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    1.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167    1.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    3.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    5.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    3.0435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    4.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    4.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    3.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    3.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    5.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006    4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    5.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    5.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275    5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    6.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996    6.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  8  1  0
  1 13  1  0
  2 17  1  0
  5 10  2  0
  5 12  1  0
  6 10  1  0
  6 20  1  0
  6 21  1  0
  7 11  1  0
  7 12  2  0
  8 16  1  0
  9 10  1  0
  9 11  1  0
  9 15  2  0
 11 14  2  0
 12 16  1  0
 13 17  1  0
 13 22  2  0
 14 18  1  0
 14 26  1  0
 15 19  1  0
 17 23  2  0
 18 19  2  0
 20 24  1  0
 21 25  1  0
 22 27  1  0
 23 28  1  0
 24 25  1  0
 27 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392642

   2-fluoro-N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]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: 400.48

Molecular Weight (Monoisotopic): 400.1369

AlogP: 3.16

#Rotatable Bonds: 5

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: 8.68

CX Basic pKa: 3.82

CX LogP: 4.38

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -2.05

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays