ID: ALA101966

Max Phase: Preclinical

Molecular Formula: C9H8N2O5S

Molecular Weight: 256.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)ON1C(=O)c2ccc(N)cc2C1=O

Standard InChI:  InChI=1S/C9H8N2O5S/c1-17(14,15)16-11-8(12)6-3-2-5(10)4-7(6)9(11)13/h2-4H,10H2,1H3

Standard InChI Key:  BNULMKWKKIYHKP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 256.24

Molecular Weight (Monoisotopic): 256.0154

AlogP: -0.24

#Rotatable Bonds: 2

Polar Surface Area: 106.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.55

CX LogP: -0.50

CX LogD: -0.50

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.58

Np Likeness Score: -0.50

References

1. Kerrigan JE, Walters MC, Forrester KJ, Crowder JB, Christopher LJ..  (2000)  6-Acylamino-2-[(alkylsulfonyl)oxy]-1H-isoindole-1,3-dione mechanism-based inhibitors of human leukocyte elastase.,  10  (1): [PMID:10636236] [10.1016/s0960-894x(99)00588-0]

2. Kerrigan JE, Shirley JJ.  (1996)  2-[(Alkylsulfonyl)oxy]-6-substituted-1H-isoindole-1,3(2H)-dione mechanism-based inhibitors of human leukocyte elastase,  6  (4): [10.1016/0960-894X(96)00038-8]

3. Chan CL, Lien EJ, Tokes ZA..  (1987)  Synthesis, biological evaluation, and quantitative structure-activity relationship analysis of 2-hydroxy-1H-isoindolediones as new cytostatic agents.,  30  (3): [PMID:3820223] [10.1021/jm00386a012]

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays