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(4aS,9aR)-4a-Ethyl-2-propyl-1,2,3,4,4a,9a-hexahydro-benzo[4,5]furo[2,3-c]pyridin-6-ol

ID: ALA2114080

Chembl Id: CHEMBL2114080

PubChem CID: 71452758

Max Phase: Preclinical

Molecular Formula: C17H25NO2

Molecular Weight: 275.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCN1CC[C@@]2(CC)c3cc(OC)ccc3O[C@H]2C1

Standard InChI: InChI=1S/C17H25NO2/c1-4-9-18-10-8-17(5-2)14-11-13(19-3)6-7-15(14)20-16(17)12-18/h6-7,11,16H,4-5,8-10,12H2,1-3H3/t16-,17-/m0/s1

Standard InChI Key: BGOUDELNHREMBL-IRXDYDNUSA-N

Parent:

ALA2114080
(4aS,9aR)-4a-ethyl-6-methoxy-2-propyl-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine

Oprk1 Kappa opioid receptor (991 Activities)

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

Oprm1 Mu opioid receptor (1674 Activities)

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

Sigmar1 Sigma opioid receptor (160 Activities)

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

Mus musculus (284745 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: 275.39	Molecular Weight (Monoisotopic): 275.1885	AlogP: 3.22	#Rotatable Bonds: 4
Polar Surface Area: 21.70	Molecular Species: BASE	HBA: 3	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.99	CX LogP: 3.37	CX LogD: 1.77
Aromatic Rings: 1	Heavy Atoms: 20	QED Weighted: 0.84	Np Likeness Score: 0.55

1. Hutchison AJ, de Jesus R, Williams M, Simke JP, Neale RF, Jackson RH, Ambrose F, Barbaz BJ, Sills MA.. (1989) Benzofuro[2,3-c]pyridin-6-ols: synthesis, affinity for opioid-receptor subtypes, and antinociceptive activity., 32 (9): [PMID:2549247] [10.1021/jm00129a031]

Source(1):