US9079895, 65

ID: ALA4114519

Chembl Id: CHEMBL4114519

PubChem CID: 90181065

Max Phase: Preclinical

Molecular Formula: C22H25ClN2O3

Molecular Weight: 400.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1Cc2ccccc2N1C(=O)CN1CCO[C@@H](COc2cccc(Cl)c2)C1

Standard InChI:  InChI=1S/C22H25ClN2O3/c1-16-11-17-5-2-3-8-21(17)25(16)22(26)14-24-9-10-27-20(13-24)15-28-19-7-4-6-18(23)12-19/h2-8,12,16,20H,9-11,13-15H2,1H3/t16?,20-/m1/s1

Standard InChI Key:  XRYWJXIFEBMFIK-OTOKDRCRSA-N

Alternative Forms

1. Parent:

   

   ALA4114519

   2-[(2R)-2-[(3-chlorophenoxy)methyl]morpholin-4-yl]-1-(2-methyl-2,3-dihydroindol-1-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: 400.91

Molecular Weight (Monoisotopic): 400.1554

AlogP: 3.40

#Rotatable Bonds: 5

Polar Surface Area: 42.01

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.26

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.77

Np Likeness Score: -1.57

References

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

Source

Source(1):

• BindingDB Database