SID26670262

ID: ALA1332689

PubChem CID: 4429714

Max Phase: Preclinical

Molecular Formula: C27H25N3O6S

Molecular Weight: 519.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3ccccc3C(=O)O)c3ccccc3C2=O)c1

Standard InChI:  InChI=1S/C27H25N3O6S/c1-3-29(4-2)37(35,36)19-11-9-10-18(16-19)30-25(31)21-13-6-5-12-20(21)23(26(30)32)17-28-24-15-8-7-14-22(24)27(33)34/h5-17,28H,3-4H2,1-2H3,(H,33,34)/b23-17-

Standard InChI Key:  MWEIJEKMIWUCGG-QJOMJCCJSA-N

Molfile:  

     RDKit          2D

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  1  4  2  0
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 34 35  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1332689

   2-[[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]amino]benzoic acid

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: 519.58

Molecular Weight (Monoisotopic): 519.1464

AlogP: 4.06

#Rotatable Bonds: 8

Polar Surface Area: 124.09

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.96

CX Basic pKa: ┄

CX LogP: 4.06

CX LogD: 0.88

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -1.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays