JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

2-Hydroxy-ethanesulfonic acid (1,3,4,5,6,11b-hexahydro-2H-11-oxa-4a-aza-benzo[a]fluoren-2-yl)-methyl-amide

ID: ALA48558

Chembl Id: CHEMBL48558

PubChem CID: 13938356

Max Phase: Preclinical

Molecular Formula: C18H24N2O4S

Molecular Weight: 364.47

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(C1CCN2CCc3c(oc4ccccc34)C2C1)S(=O)(=O)CCO

Standard InChI: InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3

Standard InChI Key: KPPZSBMFUSDGBU-UHFFFAOYSA-N

Parent:

ALA48558
N-(2,3,4,6,7,12b-hexahydro-1H-[1]benzofuro[2,3-a]quinolizin-2-yl)-2-hydroxy-N-methylethanesulfonamide

ADRA2A Alpha-2a adrenergic receptor (162 Activities)

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

Adra2c Adrenergic receptor alpha-2 (3313 Activities)

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

ADRA1A Alpha-1a adrenergic receptor (303 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

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: 364.47	Molecular Weight (Monoisotopic): 364.1457	AlogP: 1.75	#Rotatable Bonds: 4
Polar Surface Area: 73.99	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 6.20	CX LogP: 0.30	CX LogD: 0.28
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.89	Np Likeness Score: -0.29

1. Huff JR, Anderson PS, Baldwin JJ, Clineschmidt BV, Guare JP, Lotti VJ, Pettibone DJ, Randall WC, Vacca JP.. (1985) N-(1,3,4,6,7,12b-hexahydro-2H-benzo[b]furo[2,3-a]quinolizin -2-yl)-N- methyl-2-hydroxyethane-sulfonamide: a potent and selective alpha 2-adrenoceptor antagonist., 28 (12): [PMID:2999400] [10.1021/jm00150a002]

Source(1):