ID: ALA562729

Max Phase: Preclinical

Molecular Formula: C21H17ClF2N4O2S

Molecular Weight: 462.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)Oc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1OCC1CC1

Standard InChI:  InChI=1S/C21H17ClF2N4O2S/c22-15-4-2-1-3-14(15)19-25-26-21-28(19)27-16(11-31-21)13-7-8-17(30-20(23)24)18(9-13)29-10-12-5-6-12/h1-4,7-9,12,20H,5-6,10-11H2

Standard InChI Key:  LFZGKSILZCJTOF-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: 462.91

Molecular Weight (Monoisotopic): 462.0729

AlogP: 5.35

#Rotatable Bonds: 7

Polar Surface Area: 61.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.08

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.82

References

1. Skoumbourdis AP, Leclair CA, Stefan E, Turjanski AG, Maguire W, Titus SA, Huang R, Auld DS, Inglese J, Austin CP, Michnick SW, Xia M, Thomas CJ..  (2009)  Exploration and optimization of substituted triazolothiadiazines and triazolopyridazines as PDE4 inhibitors.,  19  (13): [PMID:19464886] [10.1016/j.bmcl.2009.01.057]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays