US9079895, 29r

ID: ALA4112090

Chembl Id: CHEMBL4112090

PubChem CID: 71061585

Max Phase: Preclinical

Molecular Formula: C22H29N3O2

Molecular Weight: 367.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccnc(C)c1OC[C@H]1CN(CCN2CCc3ccccc32)CCO1

Standard InChI:  InChI=1S/C22H29N3O2/c1-17-7-9-23-18(2)22(17)27-16-20-15-24(13-14-26-20)11-12-25-10-8-19-5-3-4-6-21(19)25/h3-7,9,20H,8,10-16H2,1-2H3/t20-/m1/s1

Standard InChI Key:  HPLSCEVPHLQHEB-HXUWFJFHSA-N

Alternative Forms

1. Parent:

   

   ALA4112090

   (2R)-4-[2-(2,3-dihydroindol-1-yl)ethyl]-2-[(2,4-dimethylpyridin-3-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: 367.49

Molecular Weight (Monoisotopic): 367.2260

AlogP: 2.84

#Rotatable Bonds: 6

Polar Surface Area: 37.83

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.04

CX LogP: 3.05

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -0.99

References

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

Source

Source(1):

• BindingDB Database