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Compounds
ALA3797869

(R)-7-methyl-3-(propylthio)-1-(1H-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5H)-one

ID: ALA3797869

Chembl Id: CHEMBL3797869

PubChem CID: 89889447

Max Phase: Preclinical

Molecular Formula: C14H17N3OS2

Molecular Weight: 307.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCSc1sc(-c2cc[nH]n2)c2c1C(=O)NC[C@@H]2C

Standard InChI: InChI=1S/C14H17N3OS2/c1-3-6-19-14-11-10(8(2)7-15-13(11)18)12(20-14)9-4-5-16-17-9/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)(H,16,17)/t8-/m0/s1

Standard InChI Key: BNWXGAMIAABLQP-QMMMGPOBSA-N

Alternative Forms

Parent:

ALA3797869
(7R)-7-methyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one

Associated Targets(Human)

LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)

Discover Target: LRRK2

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Plasma (10718 Activities)

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

Cerebrospinal fluid (288 Activities)

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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: 307.44	Molecular Weight (Monoisotopic): 307.0813	AlogP: 3.49	#Rotatable Bonds: 4
Polar Surface Area: 57.78	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.86	CX Basic pKa: 1.86	CX LogP: 3.14	CX LogD: 3.14
Aromatic Rings: 2	Heavy Atoms: 20	QED Weighted: 0.85	Np Likeness Score: -0.60

References

1. Greshock TJ, Sanders JM, Drolet RE, Rajapakse HA, Chang RK, Kim B, Rada VL, Tiscia HE, Su H, Lai MT, Sur SM, Sanchez RI, Bilodeau MT, Renger JJ, Kern JT, McCauley JA.. (2016) Potent, selective and orally bioavailable leucine-rich repeat kinase 2 (LRRK2) inhibitors., 26 (11): [PMID:27106707] [10.1016/j.bmcl.2016.04.021]

Source

Source(1):

Scientific Literature