US9079895, 21r

ID: ALA4111289

Chembl Id: CHEMBL4111289

PubChem CID: 71086389

Max Phase: Preclinical

Molecular Formula: C20H25N3O2

Molecular Weight: 339.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cncc(OC[C@H]2CN(CCN3CCc4ccccc43)CCO2)c1

Standard InChI:  InChI=1S/C20H25N3O2/c1-2-6-20-17(4-1)7-9-23(20)11-10-22-12-13-24-19(15-22)16-25-18-5-3-8-21-14-18/h1-6,8,14,19H,7,9-13,15-16H2/t19-/m1/s1

Standard InChI Key:  NVTIHTIPOLNIHA-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA4111289

   (2R)-4-[2-(2,3-dihydroindol-1-yl)ethyl]-2-(pyridin-3-yloxymethyl)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: 339.44

Molecular Weight (Monoisotopic): 339.1947

AlogP: 2.22

#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: 6.83

CX LogP: 2.41

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.81

Np Likeness Score: -1.45

References

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

Source

Source(1):

• BindingDB Database