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

྾

Home
Compounds
ALA302977

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

ID: ALA302977

Chembl Id: CHEMBL302977

PubChem CID: 44311386

Max Phase: Preclinical

Molecular Formula: C19H27NO2

Molecular Weight: 301.43

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@@]12CCN(CC3CCCC3)C[C@@H]1Oc1ccc(O)cc12

Standard InChI: InChI=1S/C19H27NO2/c1-2-19-9-10-20(12-14-5-3-4-6-14)13-18(19)22-17-8-7-15(21)11-16(17)19/h7-8,11,14,18,21H,2-6,9-10,12-13H2,1H3/t18-,19-/m0/s1

Standard InChI Key: QJYGDLAENIWKNF-OALUTQOASA-N

Alternative Forms

Parent:

ALA302977
(4aS,9aR)-2-(cyclopentylmethyl)-4a-ethyl-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol

Associated Targets(non-human)

Oprk1 Kappa opioid receptor (991 Activities)

Discover Target: Oprk1

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

Oprm1 Mu opioid receptor (1674 Activities)

Discover Target: Oprm1

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

Mus musculus (284745 Activities)

Explore this target

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: 301.43	Molecular Weight (Monoisotopic): 301.2042	AlogP: 3.70	#Rotatable Bonds: 3
Polar Surface Area: 32.70	Molecular Species: BASE	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.11	CX Basic pKa: 9.44	CX LogP: 3.52	CX LogD: 1.80
Aromatic Rings: 1	Heavy Atoms: 22	QED Weighted: 0.92	Np Likeness Score: 0.81

References

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

Source(1):

Scientific Literature