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Compounds
ALA4208635

N-(3-Cyclopropylmethyl-6-ethyl-11-methyl-1-oxo-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-yl)-formamide

ID: ALA4208635

Chembl Id: CHEMBL4208635

PubChem CID: 74986629

Max Phase: Preclinical

Molecular Formula: C20H26N2O2

Molecular Weight: 326.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCC12CCN(CC3CC3)C(C(=O)c3ccc(NC=O)cc31)C2C

Standard InChI: InChI=1S/C20H26N2O2/c1-3-20-8-9-22(11-14-4-5-14)18(13(20)2)19(24)16-7-6-15(21-12-23)10-17(16)20/h6-7,10,12-14,18H,3-5,8-9,11H2,1-2H3,(H,21,23)

Standard InChI Key: OIISUVOSYUTARN-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4208635
N-[10-(cyclopropylmethyl)-1-ethyl-13-methyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]formamide

Associated Targets(non-human)

OPRM1 Mu opioid receptor (3620 Activities)

Discover Target: OPRM1

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

OPRD1 G_PROTEIN_RECEP_F1_2 domain-containing protein (14 Activities)

Discover Target: OPRD1

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

OPRK1 Kappa opioid receptor (4577 Activities)

Discover Target: OPRK1

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: 326.44	Molecular Weight (Monoisotopic): 326.1994	AlogP: 3.22	#Rotatable Bonds: 5
Polar Surface Area: 49.41	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 7.22	CX LogP: 3.01	CX LogD: 2.79
Aromatic Rings: 1	Heavy Atoms: 24	QED Weighted: 0.85	Np Likeness Score: 0.34

References

1. Turnaturi R, Marrazzo A, Parenti C, Pasquinucci L.. (2018) Benzomorphan scaffold for opioid analgesics and pharmacological tools development: A comprehensive review., 148 [PMID:29477074] [10.1016/j.ejmech.2018.02.046]

Source

Source(1):

Scientific Literature