3-(Dimethylamino)propyl 3-{[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino}benzoate

ID: ALA3728905

PubChem CID: 66799724

Max Phase: Preclinical

Molecular Formula: C21H23ClN2O4S2

Molecular Weight: 467.01

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H23ClN2O4S2/c1-14-18-13-16(22)8-9-19(18)29-21(14)30(26,27)23-17-7-4-6-15(12-17)20(25)28-11-5-10-24(2)3/h4,6-9,12-13,23H,5,10-11H2,1-3H3

Standard InChI Key:  UDDCJGZBQVGGJD-UHFFFAOYSA-N

Molfile:  

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    4.8236    1.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6458   -7.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3728905

   3-(Dimethylamino)propyl 3-{[(5-chloro-3-methyl-1-benzothiophen-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: 467.01

Molecular Weight (Monoisotopic): 466.0788

AlogP: 4.77

#Rotatable Bonds: 8

Polar Surface Area: 75.71

Molecular Species: ZWITTERION

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.25

CX Basic pKa: 9.46

CX LogP: 3.38

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.52

References

1.  (2012)  New compounds, 

Source

Source(1):

• Patent Bioactivity Data