[4-[[3-[4-(Difluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]oxy]phenyl]-pentafluoro-lambda6-sulfane

ID: ALA3137654

Chembl Id: CHEMBL3137654

PubChem CID: 76311366

Max Phase: Preclinical

Molecular Formula: C18H11F7N4O2S

Molecular Weight: 480.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)Oc1ccc(-c2nnc3cncc(Oc4ccc(S(F)(F)(F)(F)F)cc4)n23)cc1

Standard InChI:  InChI=1S/C18H11F7N4O2S/c19-18(20)31-13-3-1-11(2-4-13)17-28-27-15-9-26-10-16(29(15)17)30-12-5-7-14(8-6-12)32(21,22,23,24)25/h1-10,18H

Standard InChI Key:  JRUPFXIUMYRPCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3137654

   [4-[[3-[4-(Difluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]oxy]phenyl]-pentafluoro-lambda6-sulfane

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: 480.37

Molecular Weight (Monoisotopic): 480.0491

AlogP: 6.84

#Rotatable Bonds: 6

Polar Surface Area: 61.54

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.23

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -1.24

References

1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org,  [10.6019/CHEMBL3137547]

Source

Source(1):

• Open Source Malaria Screening