N-(Benzo[d][1,3]dioxol-5-ylmethyl)-2-(5-methoxy-2-methyl-3-(2-morpholinoethyl)-1H-indol-1-yl)acetamide

ID: ALA4569920

PubChem CID: 155551836

Max Phase: Preclinical

Molecular Formula: C26H31N3O5

Molecular Weight: 465.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2CC(=O)NCc1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C26H31N3O5/c1-18-21(7-8-28-9-11-32-12-10-28)22-14-20(31-2)4-5-23(22)29(18)16-26(30)27-15-19-3-6-24-25(13-19)34-17-33-24/h3-6,13-14H,7-12,15-17H2,1-2H3,(H,27,30)

Standard InChI Key:  XNAASYVWMFEOIS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4569920

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 465.55

Molecular Weight (Monoisotopic): 465.2264

AlogP: 2.88

#Rotatable Bonds: 8

Polar Surface Area: 74.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.28

CX LogP: 2.59

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -1.23

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

Source(1):

• Scientific Literature