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(3-chloro-6-((1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl)benzo[b]thiophen-2-yl)methanamine

ID: ALA1800430

Chembl Id: CHEMBL1800430

PubChem CID: 53357591

Max Phase: Preclinical

Molecular Formula: C20H17ClN2S

Molecular Weight: 352.89

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NCc1sc2cc(C#Cc3ccc4c(c3)CNCC4)ccc2c1Cl

Standard InChI: InChI=1S/C20H17ClN2S/c21-20-17-6-4-14(10-18(17)24-19(20)11-22)2-1-13-3-5-15-7-8-23-12-16(15)9-13/h3-6,9-10,23H,7-8,11-12,22H2

Standard InChI Key: YUCPZSNUILZADE-UHFFFAOYSA-N

Parent:

ALA1800430
[3-Chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine

ASIC3 Tchem Amiloride-sensitive cation channel 3 (217 Activities)

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

ASIC1 Tchem Amiloride-sensitive cation channel 2, neuronal (57 Activities)

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

Rattus norvegicus (775804 Activities)

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

Plasma (10718 Activities)

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

Brain (4256 Activities)

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

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

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

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

Molecular Weight: 352.89	Molecular Weight (Monoisotopic): 352.0801	AlogP: 4.06	#Rotatable Bonds: 1
Polar Surface Area: 38.05	Molecular Species: BASE	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.04	CX LogP: 4.43	CX LogD: 1.89
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.65	Np Likeness Score: -0.65

1. Kuduk SD, Chang RK, Di Marco CN, Dipardo RM, Cook SP, Cato MJ, Jovanovska A, Urban MO, Leitl M, Spencer RH, Kane SA, Hartman GD, Bilodeau MT.. (2011) Identification of non-amidine inhibitors of acid-sensing ion channel-3 (ASIC3)., 21 (14): [PMID:21669528] [10.1016/j.bmcl.2011.05.064]

Source(1):