SID87457348

ID: ALA1711185

Chembl Id: CHEMBL1711185

PubChem CID: 44607969

Max Phase: Preclinical

Molecular Formula: C17H18N2O4S2

Molecular Weight: 378.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)S(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C17H18N2O4S2/c1-17(2,3)24(20,21)16(13-18)12-14-8-7-11-19(14)25(22,23)15-9-5-4-6-10-15/h4-12H,1-3H3/b16-12+

Standard InChI Key:  NFSCUWRBWSSYFF-FOWTUZBSSA-N

Alternative Forms

1. Parent:

   

   ALA1711185

   (E)-3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-tert-butylsulfonylprop-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: 378.48

Molecular Weight (Monoisotopic): 378.0708

AlogP: 2.80

#Rotatable Bonds: 4

Polar Surface Area: 97.00

Molecular Species: ┄

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -1.16

References

1. PubChem BioAssay data set, 

2. 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]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays