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Compounds
ALA226539

N-[6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl-butyl]-2-(2-fluoro-ethoxy)-5-methyl-benzamide

ID: ALA226539

Chembl Id: CHEMBL226539

Cas Number: 851705-46-9

PubChem CID: 16734986

Max Phase: Preclinical

Molecular Formula: C25H33FN2O4

Molecular Weight: 444.55

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OCCF)CC2

Standard InChI: InChI=1S/C25H33FN2O4/c1-18-6-7-22(32-13-9-26)21(14-18)25(29)27-10-4-5-11-28-12-8-19-15-23(30-2)24(31-3)16-20(19)17-28/h6-7,14-16H,4-5,8-13,17H2,1-3H3,(H,27,29)

Standard InChI Key: QVRVXSZKCXFBTE-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA226539
N-(4-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)butyl)-2-(2-fluoroethoxy)-5-methylbenzamide
Alternative Forms:

ALA226539
Benzamide, N-(4-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)butyl)-2-(2-(fluoro-18F)ethoxy)-5-methyl-

Associated Targets(non-human)

SIGMAR1 Sigma-1 receptor (3326 Activities)

Discover Target: SIGMAR1

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

Sigmar1 Sigma opioid receptor (160 Activities)

Discover Target: Sigmar1

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: 444.55	Molecular Weight (Monoisotopic): 444.2424	AlogP: 3.93	#Rotatable Bonds: 11
Polar Surface Area: 60.03	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.00	CX LogP: 3.65	CX LogD: 2.95
Aromatic Rings: 2	Heavy Atoms: 32	QED Weighted: 0.53	Np Likeness Score: -1.05

References

1. Tu Z, Xu J, Jones LA, Li S, Dumstorff C, Vangveravong S, Chen DL, Wheeler KT, Welch MJ, Mach RH.. (2007) Fluorine-18-labeled benzamide analogues for imaging the sigma2 receptor status of solid tumors with positron emission tomography., 50 (14): [PMID:17579383] [10.1021/jm0614883]
2. Bai S, Li S, Xu J, Peng X, Sai K, Chu W, Tu Z, Zeng C, Mach RH.. (2014) Synthesis and structure-activity relationship studies of conformationally flexible tetrahydroisoquinolinyl triazole carboxamide and triazole substituted benzamide analogues as σ2 receptor ligands., 57 (10): [PMID:24821398] [10.1021/jm5001453]

Source

Source(1):

Scientific Literature