Adamantan-1-yl-[1-(1-methyl-piperidin-2-ylmethyl)-1H-indol-3-yl]-methanone

ID: ALA4467282

Cas Number: 335160-66-2

PubChem CID: 10293794

Max Phase: Preclinical

Molecular Formula: C26H34N2O

Molecular Weight: 390.57

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCCCC1Cn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21

Standard InChI:  InChI=1S/C26H34N2O/c1-27-9-5-4-6-21(27)16-28-17-23(22-7-2-3-8-24(22)28)25(29)26-13-18-10-19(14-26)12-20(11-18)15-26/h2-3,7-8,17-21H,4-6,9-16H2,1H3

Standard InChI Key:  JRECAXBHMULNJQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Associated Targets(non-human)

Cnr2 Cannabinoid CB2 receptor (862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 390.57Molecular Weight (Monoisotopic): 390.2671AlogP: 5.52#Rotatable Bonds: 4
Polar Surface Area: 25.24Molecular Species: BASEHBA: 3HBD:
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 8.62CX LogP: 5.39CX LogD: 4.15
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.64Np Likeness Score: -0.46

References

1. Tan L, Yan W, McCorvy JD, Cheng J..  (2018)  Biased Ligands of G Protein-Coupled Receptors (GPCRs): Structure-Functional Selectivity Relationships (SFSRs) and Therapeutic Potential.,  61  (22): [PMID:29939744] [10.1021/acs.jmedchem.8b00435]

Source