SID7969486

ID: ALA1604229

Cas Number: 53257-02-6

PubChem CID: 726602

Max Phase: Preclinical

Molecular Formula: C15H16N2O3S

Molecular Weight: 304.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2

Standard InChI:  InChI=1S/C15H16N2O3S/c1-3-17(4-2)21(19,20)13-9-8-12-14-10(13)6-5-7-11(14)15(18)16-12/h5-9H,3-4H2,1-2H3,(H,16,18)

Standard InChI Key:  UJWZNRKOHUOUPL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0068   -1.8117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -1.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -1.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    2.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    1.5205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -2.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510    0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -3.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -3.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  6  1  0
  1  9  1  0
  4 12  2  0
  5 10  1  0
  5 12  1  0
  6 18  1  0
  6 19  1  0
  7  8  1  0
  7 10  1  0
  7 11  2  0
  8  9  1  0
  8 15  2  0
  9 13  2  0
 10 14  2  0
 11 12  1  0
 11 16  1  0
 13 14  1  0
 15 17  1  0
 16 17  2  0
 18 20  1  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604229

   N,N-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide

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: 304.37

Molecular Weight (Monoisotopic): 304.0882

AlogP: 2.44

#Rotatable Bonds: 4

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.94

Np Likeness Score: -1.38

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays