SID87457343

ID: ALA1706554

Chembl Id: CHEMBL1706554

PubChem CID: 44607954

Max Phase: Preclinical

Molecular Formula: C14H11N3O6S2

Molecular Weight: 381.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C14H11N3O6S2/c1-24(20,21)14(10-15)9-12-3-2-8-16(12)25(22,23)13-6-4-11(5-7-13)17(18)19/h2-9H,1H3/b14-9+

Standard InChI Key:  ZBRMKJXVRIZEJO-NTEUORMPSA-N

Alternative Forms

1. Parent:

   

   ALA1706554

   (E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile

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: 381.39

Molecular Weight (Monoisotopic): 381.0089

AlogP: 1.54

#Rotatable Bonds: 5

Polar Surface Area: 140.14

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.86

CX LogD: 0.86

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.43

Np Likeness Score: -1.62

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Bachovchin DA, Zuhl AM, Speers AE, Wolfe MR, Weerapana E, Brown SJ, Rosen H, Cravatt BF..  (2011)  Discovery and optimization of sulfonyl acrylonitriles as selective, covalent inhibitors of protein phosphatase methylesterase-1.,  54  (14): [PMID:21639134] [10.1021/jm200502u]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays