SID4254549

ID: ALA1604435

PubChem CID: 807848

Max Phase: Preclinical

Molecular Formula: C17H23N3O

Molecular Weight: 285.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1nc(N2CCOCC2)c(C#N)c2c1CCCC2

Standard InChI:  InChI=1S/C17H23N3O/c1-12(2)16-14-6-4-3-5-13(14)15(11-18)17(19-16)20-7-9-21-10-8-20/h12H,3-10H2,1-2H3

Standard InChI Key:  UVXVHAONKZMETH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.5755   -1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    0.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -0.8259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -2.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  1 19  1  0
  2  6  1  0
  2  9  2  0
  3  6  1  0
  3 14  1  0
  3 15  1  0
  4 13  3  0
  5  7  1  0
  5  8  2  0
  5 10  1  0
  6  7  2  0
  7 13  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 16  1  0
 11 20  1  0
 11 21  1  0
 12 17  1  0
 14 18  1  0
 15 19  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604435

   1-Isopropyl-3-(4-morpholinyl)-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile

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: 285.39

Molecular Weight (Monoisotopic): 285.1841

AlogP: 2.79

#Rotatable Bonds: 2

Polar Surface Area: 49.15

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.34

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: -1.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays