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Compounds
ALA4780124

(RS)-[3-[5-Methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-piperidyl]-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanone

ID: ALA4780124

Chembl Id: CHEMBL4780124

PubChem CID: 162663071

Max Phase: Preclinical

Molecular Formula: C21H22F3N5OS

Molecular Weight: 449.50

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2nc(C(F)(F)F)nc2n1

Standard InChI: InChI=1S/C21H22F3N5OS/c1-12-9-15(29-20(25-12)26-19(27-29)21(22,23)24)14-6-4-8-28(11-14)18(30)17-10-13-5-2-3-7-16(13)31-17/h9-10,14H,2-8,11H2,1H3

Standard InChI Key: AKRUQABJYHDWTQ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4780124
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Associated Targets(Human)

PDE2A Tclin Phosphodiesterase 2A (1799 Activities)

Discover Target: PDE2A

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

PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

Discover Target: PDE3A

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

Associated Targets(non-human)

Pde10a cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (1396 Activities)

Discover Target: Pde10a

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: Unknown	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: 449.50	Molecular Weight (Monoisotopic): 449.1497	AlogP: 4.41	#Rotatable Bonds: 2
Polar Surface Area: 63.39	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.98	CX LogD: 4.98
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.58	Np Likeness Score: -2.11

References

1. Tresadern G,Velter I,Trabanco AA,Van den Keybus F,Macdonald GJ,Somers MVF,Vanhoof G,Leonard PM,Lamers MBAC,Van Roosbroeck YEM,Buijnsters PJJA. (2020) [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration., 63 (21.0): [PMID:33105987] [10.1021/acs.jmedchem.0c01272]

Source

Source(1):

Scientific Literature