2-(1H-Pyrrol-1-yl)ethyl 3-{[(5-chloro-3-methyl-1-benzothien-2-yl)sulfonyl]amino}benzoate

ID: ALA3732871

PubChem CID: 66802256

Max Phase: Preclinical

Molecular Formula: C22H19ClN2O4S2

Molecular Weight: 474.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(S(=O)(=O)Nc2cccc(C(=O)OCCn3cccc3)c2)sc2ccc(Cl)cc12

Standard InChI:  InChI=1S/C22H19ClN2O4S2/c1-15-19-14-17(23)7-8-20(19)30-22(15)31(27,28)24-18-6-4-5-16(13-18)21(26)29-12-11-25-9-2-3-10-25/h2-10,13-14,24H,11-12H2,1H3

Standard InChI Key:  HCYDYWNWDUGGKT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   10.5164    1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2772    4.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377    6.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986    7.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0088    8.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3732871

   2-(1H-Pyrrol-1-yl)ethyl 3-{[(5-chloro-3-methyl-1-benzothien-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: 474.99

Molecular Weight (Monoisotopic): 474.0475

AlogP: 5.32

#Rotatable Bonds: 7

Polar Surface Area: 77.40

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.25

CX Basic pKa: ┄

CX LogP: 5.73

CX LogD: 4.97

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.61

References

1.  (2012)  New compounds, 

Source

Source(1):

• Patent Bioactivity Data