SID24413284

ID: ALA1986200

PubChem CID: 16033404

Max Phase: Preclinical

Molecular Formula: C20H27N3O5S

Molecular Weight: 421.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cc(C)ccc2C)c(C)n(C)c1C

Standard InChI:  InChI=1S/C20H27N3O5S/c1-7-28-20(25)18-14(4)23(6)15(5)19(18)29(26,27)21-11-17(24)22-16-10-12(2)8-9-13(16)3/h8-10,21H,7,11H2,1-6H3,(H,22,24)

Standard InChI Key:  UGMGUXGIJMMDFT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
    9.6776   -3.9727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450   -3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101   -4.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183   -4.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623   -3.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1324   -5.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802   -2.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1625   -4.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2884   -5.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1927   -3.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677   -3.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1127   -2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827   -3.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2322   -2.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281   -2.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802   -1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9830   -4.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4679   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733   -5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334   -5.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938   -5.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4378   -6.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9227   -7.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0787   -6.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7432   -7.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129   -5.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9294   -4.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871   -7.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  8  1  0
  1 10  1  0
  4 14  1  0
  4 21  1  0
  5 14  2  0
  6 19  2  0
  7 12  1  0
  7 13  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 18 19  1  0
 20 22  2  0
 20 23  1  0
 21 27  1  0
 22 25  1  0
 22 28  1  0
 23 24  2  0
 24 26  1  0
 24 29  1  0
 25 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1986200

   Ethyl 4-({[(2,5-dimethylphenyl)carbamoyl]methyl}sulfamoyl)-1,2,5-trimethyl-1H-pyrrole-3-carboxylate

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: 421.52

Molecular Weight (Monoisotopic): 421.1671

AlogP: 2.35

#Rotatable Bonds: 7

Polar Surface Area: 106.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.58

CX Basic pKa: ┄

CX LogP: 2.81

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.82

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays