SID4262157

ID: ALA1604440

PubChem CID: 2883152

Max Phase: Preclinical

Molecular Formula: C19H28N2O2

Molecular Weight: 316.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)c1cccc(C(C)(C)NC(=O)N2CC(C)OC(C)C2)c1

Standard InChI:  InChI=1S/C19H28N2O2/c1-13(2)16-8-7-9-17(10-16)19(5,6)20-18(22)21-11-14(3)23-15(4)12-21/h7-10,14-15H,1,11-12H2,2-6H3,(H,20,22)

Standard InChI Key:  ZBTQNFDZBZMMIU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.6555    4.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    3.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    3.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    2.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    4.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    3.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    2.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313   -0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    5.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 14  1  0
  2  7  2  0
  3  7  1  0
  3 10  1  0
  3 11  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  5 15  1  0
  5 16  1  0
  6  8  1  0
  6 12  2  0
  8  9  2  0
  9 17  1  0
  9 19  1  0
 10 13  1  0
 11 14  1  0
 12 18  1  0
 13 20  1  0
 14 21  1  0
 17 18  2  0
 19 22  2  0
 19 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604440

   N-[1-(3-isopropenylphenyl)-1-methylethyl]-2,6-dimethyl-4-morpholinecarboxamide

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: 316.45

Molecular Weight (Monoisotopic): 316.2151

AlogP: 3.77

#Rotatable Bonds: 3

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.92

Np Likeness Score: -0.95

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays