US9079895, 66

ID: ALA4109218

Chembl Id: CHEMBL4109218

PubChem CID: 90181066

Max Phase: Preclinical

Molecular Formula: C23H28N2O3

Molecular Weight: 380.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1OC[C@H]1CN(CC(=O)N2c3ccccc3CC2C)CCO1

Standard InChI:  InChI=1S/C23H28N2O3/c1-17-7-3-6-10-22(17)28-16-20-14-24(11-12-27-20)15-23(26)25-18(2)13-19-8-4-5-9-21(19)25/h3-10,18,20H,11-16H2,1-2H3/t18?,20-/m1/s1

Standard InChI Key:  HHTOEBWSVPCHMS-ROPPNANJSA-N

Alternative Forms

1. Parent:

   

   ALA4109218

   1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(2R)-2-[(2-methylphenoxy)methyl]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: 380.49

Molecular Weight (Monoisotopic): 380.2100

AlogP: 3.05

#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: 5.31

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.80

Np Likeness Score: -1.31

References

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

Source

Source(1):

• BindingDB Database