US9079895, 17r

ID: ALA4111349

Chembl Id: CHEMBL4111349

PubChem CID: 71062567

Max Phase: Preclinical

Molecular Formula: C21H27N3O2

Molecular Weight: 353.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccnc(OC[C@H]2CN(CCN3CCc4ccccc43)CCO2)c1

Standard InChI:  InChI=1S/C21H27N3O2/c1-17-6-8-22-21(14-17)26-16-19-15-23(12-13-25-19)10-11-24-9-7-18-4-2-3-5-20(18)24/h2-6,8,14,19H,7,9-13,15-16H2,1H3/t19-/m1/s1

Standard InChI Key:  XEESQZOHNMFSPW-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA4111349

   (2R)-4-[2-(2,3-dihydroindol-1-yl)ethyl]-2-[(4-methylpyridin-2-yl)oxymethyl]morpholine

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: 353.47

Molecular Weight (Monoisotopic): 353.2103

AlogP: 2.53

#Rotatable Bonds: 6

Polar Surface Area: 37.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.79

CX LogP: 3.52

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -1.51

References

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

Source

Source(1):

• BindingDB Database