Methyl{5-[3-({[3-methyl-5-(1-methylethyl)-1-benzothiophen-2-yl]sulfonyl}amino)phenyl]-2H-tetrazol-2-yl}acetate

ID: ALA3730791

PubChem CID: 86689192

Max Phase: Preclinical

Molecular Formula: C22H23N5O4S2

Molecular Weight: 485.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Cn1nnc(-c2cccc(NS(=O)(=O)c3sc4ccc(C(C)C)cc4c3C)c2)n1

Standard InChI:  InChI=1S/C22H23N5O4S2/c1-13(2)15-8-9-19-18(11-15)14(3)22(32-19)33(29,30)25-17-7-5-6-16(10-17)21-23-26-27(24-21)12-20(28)31-4/h5-11,13,25H,12H2,1-4H3

Standard InChI Key:  DUARPSPASPJACR-UHFFFAOYSA-N

Molfile:  

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    5.2871    0.0482    0.0000 O   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
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 31 32  1  0
 30 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3730791

   Methyl {5-[3-({[3-methyl-5-(1-methylethyl)-1-benzothiophen-2-yl]sulfonyl}amino)phenyl]-2H-tetrazol-2-yl}acetate

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: 485.59

Molecular Weight (Monoisotopic): 485.1191

AlogP: 3.96

#Rotatable Bonds: 7

Polar Surface Area: 116.07

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.27

CX Basic pKa: ┄

CX LogP: 4.94

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -2.03

References

1.  (2012)  New compounds, 

Source

Source(1):

• Patent Bioactivity Data