SID24794146

ID: ALA1604506

PubChem CID: 2940687

Max Phase: Preclinical

Molecular Formula: C18H18N2O3S

Molecular Weight: 342.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCc2ccc(S(=O)(=O)N3CCc4ccccc43)cc21

Standard InChI:  InChI=1S/C18H18N2O3S/c1-13(21)19-10-8-15-6-7-16(12-18(15)19)24(22,23)20-11-9-14-4-2-3-5-17(14)20/h2-7,12H,8-11H2,1H3

Standard InChI Key:  FQPPMRJSCVJZGX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -1.7462    0.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616    0.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -3.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    1.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -2.3778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    1.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    2.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -1.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  5  1  0
  1  7  1  0
  4 20  2  0
  5  8  1  0
  5 13  1  0
  6  9  1  0
  6 19  1  0
  6 20  1  0
  7 11  1  0
  7 14  2  0
  8 12  1  0
  8 18  2  0
  9 10  1  0
  9 11  2  0
 10 15  2  0
 10 17  1  0
 12 16  1  0
 12 21  2  0
 13 16  1  0
 14 15  1  0
 17 19  1  0
 18 22  1  0
 20 24  1  0
 21 23  1  0
 22 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604506

   1-acetyl-6-(2,3-dihydro-1H-indol-1-ylsulfonyl)indoline

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: 342.42

Molecular Weight (Monoisotopic): 342.1038

AlogP: 2.35

#Rotatable Bonds: 2

Polar Surface Area: 57.69

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.87

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -1.54

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays