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Compounds
ALA562729

3-(2-chlorophenyl)-6-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

ID: ALA562729

Chembl Id: CHEMBL562729

PubChem CID: 44142096

Max Phase: Preclinical

Molecular Formula: C21H17ClF2N4O2S

Molecular Weight: 462.91

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Alternative Forms

Parent:

ALA562729
3-(2-chlorophenyl)-6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

Associated Targets(Human)

PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

Discover Target: PDE4A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ITGA4 Tclin Integrin alpha-4 (295 Activities)

Discover Target: ITGA4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated 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):