SID24394139

ID: ALA1593142

Chembl Id: CHEMBL1593142

PubChem CID: 16016340

Max Phase: Preclinical

Molecular Formula: C20H21FN4O4S

Molecular Weight: 432.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1-c1noc(C)n1

Standard InChI:  InChI=1S/C20H21FN4O4S/c1-14-22-20(23-29-14)16-13-15(7-8-19(16)28-2)30(26,27)25-11-9-24(10-12-25)18-6-4-3-5-17(18)21/h3-8,13H,9-12H2,1-2H3

Standard InChI Key:  RQTLNWKKMJXDEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1593142

   1-(2-Fluorophenyl)-4-[4-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-YL)benzenesulfonyl]piperazine

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: 432.48

Molecular Weight (Monoisotopic): 432.1268

AlogP: 2.70

#Rotatable Bonds: 5

Polar Surface Area: 88.77

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -2.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays