Methyl 3-({[3-methyl-5-(1-methylethyl)-1-benzofuran-2-yl]sulfonyl}amino)benzoate

ID: ALA3732402

PubChem CID: 66799985

Max Phase: Preclinical

Molecular Formula: C20H21NO5S

Molecular Weight: 387.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(NS(=O)(=O)c2oc3ccc(C(C)C)cc3c2C)c1

Standard InChI:  InChI=1S/C20H21NO5S/c1-12(2)14-8-9-18-17(11-14)13(3)20(26-18)27(23,24)21-16-7-5-6-15(10-16)19(22)25-4/h5-12,21H,1-4H3

Standard InChI Key:  BMCWFIMDGCVQKS-UHFFFAOYSA-N

Molfile:  

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    4.0872    0.0351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871    0.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3537   -1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5864    0.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865    0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -1.2555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5470    2.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5164    1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1308    3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 24  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3732402

   Methyl 3-({[3-methyl-5-(1-methylethyl)-1-benzofuran-2-yl]sulfonyl}amino)benzoate

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: 387.46

Molecular Weight (Monoisotopic): 387.1140

AlogP: 4.45

#Rotatable Bonds: 5

Polar Surface Area: 85.61

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.58

CX Basic pKa: ┄

CX LogP: 4.47

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -0.84

References

1.  (2012)  New compounds, 

Source

Source(1):

• Patent Bioactivity Data