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6-(4-Methanesulfinyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline

ID: ALA96615

Chembl Id: CHEMBL96615

PubChem CID: 14748728

Max Phase: Preclinical

Molecular Formula: C19H21NOS

Molecular Weight: 311.45

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[S+]([O-])c1ccc(C2CN3CCCC3c3ccccc32)cc1

Standard InChI: InChI=1S/C19H21NOS/c1-22(21)15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3

Standard InChI Key: ZZEZIZXQPFAXHQ-UHFFFAOYSA-N

Parent:

ALA96615
6-(4-Methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

Mus musculus (284745 Activities)

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

Slc6a3 Dopamine transporter (139 Activities)

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

Slc6a2 Norepinephrine transporter (42 Activities)

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

Slc6a4 Serotonin transporter (150 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: 311.45	Molecular Weight (Monoisotopic): 311.1344	AlogP: 3.71	#Rotatable Bonds: 2
Polar Surface Area: 26.30	Molecular Species: BASE	HBA: 2	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.56	CX LogP: 2.65	CX LogD: 0.51
Aromatic Rings: 2	Heavy Atoms: 22	QED Weighted: 0.79	Np Likeness Score: 0.16

1. Maryanoff BE, Vaught JL, Shank RP, McComsey DF, Costanzo MJ, Nortey SO.. (1990) Pyrroloisoquinoline antidepressants. 3. A focus on serotonin., 33 (10): [PMID:2213832] [10.1021/jm00172a018]
2. Maryanoff BE, Vaught JL, Shank RP, McComsey DF, Costanzo MJ, Nortey SO.. (1990) Pyrroloisoquinoline antidepressants. 3. A focus on serotonin., 33 (10): [PMID:2213832] [10.1021/jm00172a018]

Source(1):