ID: ALA1895913

Max Phase: Preclinical

Molecular Formula: C16H14F5N5O5S

Molecular Weight: 483.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12

Standard InChI:  InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)

Standard InChI Key:  SYJGKVOENHZYMQ-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 483.38

Molecular Weight (Monoisotopic): 483.0636

AlogP: 2.61

#Rotatable Bonds: 8

Polar Surface Area: 116.94

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.55

CX Basic pKa:

CX LogP: 2.69

CX LogD: 2.04

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.42

References

1. PubChem BioAssay data set, 

2. Johnson TC, Martin TP, Mann RK, Pobanz MA..  (2009)  Penoxsulam--structure-activity relationships of triazolopyrimidine sulfonamides.,  17  (12): [PMID:19464188] [10.1016/j.bmc.2009.02.010]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays