US9079895, 20s::US9079895, 21s

ID: ALA3936595

Chembl Id: CHEMBL3936595

PubChem CID: 71062889

Max Phase: Preclinical

Molecular Formula: C20H23N3O3

Molecular Weight: 353.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1CCO[C@H](COc2cccnc2)C1)N1CCc2ccccc21

Standard InChI:  InChI=1S/C20H23N3O3/c24-20(23-9-7-16-4-1-2-6-19(16)23)14-22-10-11-25-18(13-22)15-26-17-5-3-8-21-12-17/h1-6,8,12,18H,7,9-11,13-15H2/t18-/m0/s1

Standard InChI Key:  XYHRHHHLNLGIRG-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA3936595

   1-(2,3-dihydroindol-1-yl)-2-[(2S)-2-(pyridin-3-yloxymethyl)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: 353.42

Molecular Weight (Monoisotopic): 353.1739

AlogP: 1.75

#Rotatable Bonds: 5

Polar Surface Area: 54.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.29

CX LogP: 1.27

CX LogD: 1.27

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -1.62

References

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

Source

Source(1):

• BindingDB Database