N-((5-chlorobenzo[b]thiophen-3-yl)methyl)-4-(phenylsulfonyl)thiophene-2-sulfonamide

ID: ALA4533777

PubChem CID: 2811648

Max Phase: Preclinical

Molecular Formula: C19H14ClNO4S4

Molecular Weight: 484.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCc1csc2ccc(Cl)cc12)c1cc(S(=O)(=O)c2ccccc2)cs1

Standard InChI:  InChI=1S/C19H14ClNO4S4/c20-14-6-7-18-17(8-14)13(11-26-18)10-21-29(24,25)19-9-16(12-27-19)28(22,23)15-4-2-1-3-5-15/h1-9,11-12,21H,10H2

Standard InChI Key:  MMMCHQRHQOEXDP-UHFFFAOYSA-N

Molfile:  

 
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    4.2692   -2.0285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4533777

   4-(benzenesulfonyl)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]thiophene-2-sulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 484.05

Molecular Weight (Monoisotopic): 482.9494

AlogP: 4.93

#Rotatable Bonds: 6

Polar Surface Area: 80.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.39

CX Basic pKa: ┄

CX LogP: 4.91

CX LogD: 4.87

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -1.86

References

1.  (2017)  Inhibitors of grb2-associated binding protein 1 (gab1) and methods of treating cancer using the same, 

Source

Source(1):

• Patent Bioactivity Data