US9079895, 62

ID: ALA4115017

Chembl Id: CHEMBL4115017

PubChem CID: 90181061

Max Phase: Preclinical

Molecular Formula: C22H27N3O3

Molecular Weight: 381.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncccc1OC[C@H]1CN(CC(=O)N2c3ccccc3CC2C)CCO1

Standard InChI:  InChI=1S/C22H27N3O3/c1-16-12-18-6-3-4-7-20(18)25(16)22(26)14-24-10-11-27-19(13-24)15-28-21-8-5-9-23-17(21)2/h3-9,16,19H,10-15H2,1-2H3/t16?,19-/m1/s1

Standard InChI Key:  COXVGVOSFMXIOC-LRTDYKAYSA-N

Alternative Forms

1. Parent:

   

   ALA4115017

   1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(2R)-2-[(2-methylpyridin-3-yl)oxymethyl]morpholin-4-yl]ethanone

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

Calculated Properties

Molecular Weight: 381.48

Molecular Weight (Monoisotopic): 381.2052

AlogP: 2.45

#Rotatable Bonds: 5

Polar Surface Area: 54.90

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.79

CX LogP: 1.82

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.80

Np Likeness Score: -1.31

References

1.  (2015)  Morpholino compounds, uses and methods, 

Source

Source(1):

• BindingDB Database