SID49676076

ID: ALA1589770

Chembl Id: CHEMBL1589770

PubChem CID: 2452853

Max Phase: Preclinical

Molecular Formula: C16H17N3O7S

Molecular Weight: 395.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)cc1

Standard InChI:  InChI=1S/C16H17N3O7S/c1-25-12-2-4-13(5-3-12)27(23,24)18-10-8-17(9-11-18)16(20)14-6-7-15(26-14)19(21)22/h2-7H,8-11H2,1H3

Standard InChI Key:  ZSESKUWEPKWHPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1589770

   [4-(4-Methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitrofuran-2-yl)methanone

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: 395.39

Molecular Weight (Monoisotopic): 395.0787

AlogP: 1.34

#Rotatable Bonds: 5

Polar Surface Area: 123.20

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -2.01

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays