2-(5-Chloro-2-methyl-3-(2-morpholinoethyl)-1H-indol-1-yl)-N-(cyclopropylmethyl)acetamide

ID: ALA4553081

PubChem CID: 155556171

Max Phase: Preclinical

Molecular Formula: C21H28ClN3O2

Molecular Weight: 389.93

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1c(CCN2CCOCC2)c2cc(Cl)ccc2n1CC(=O)NCC1CC1

Standard InChI:  InChI=1S/C21H28ClN3O2/c1-15-18(6-7-24-8-10-27-11-9-24)19-12-17(22)4-5-20(19)25(15)14-21(26)23-13-16-2-3-16/h4-5,12,16H,2-3,6-11,13-14H2,1H3,(H,23,26)

Standard InChI Key:  CPQWFVNIYVNFIH-UHFFFAOYSA-N

Molfile:  

 
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   14.1717   -3.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6865   -2.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4638   -7.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1730   -8.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9510   -5.2382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4553081

    ---

Associated Targets(Human)

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CNR1 Tclin Cannabinoid CB1 receptor (20913 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: 389.93Molecular Weight (Monoisotopic): 389.1870AlogP: 3.00#Rotatable Bonds: 7
Polar Surface Area: 46.50Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.26CX LogP: 2.79CX LogD: 2.55
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.79Np Likeness Score: -1.72

References

1. Li J, Ji J, Xu R, Li Z..  (2019)  Indole compounds with N-ethyl morpholine moieties as CB2 receptor agonists for anti-inflammatory management of pain: synthesis and biological evaluation.,  10  (11): [PMID:32952995] [10.1039/C9MD00173E]

Source