SID49823569

ID: ALA3213250

PubChem CID: 25237217

Max Phase: Preclinical

Molecular Formula: C18H26N2O3

Molecular Weight: 318.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(/C=N/NC(=O)C2CCCC2)ccc1OC(C)C

Standard InChI:  InChI=1S/C18H26N2O3/c1-4-22-17-11-14(9-10-16(17)23-13(2)3)12-19-20-18(21)15-7-5-6-8-15/h9-13,15H,4-8H2,1-3H3,(H,20,21)/b19-12+

Standard InChI Key:  HZMARIFETGHARH-XDHOZWIPSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0031   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    5.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    5.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    7.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    8.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    8.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610    9.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    9.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -4.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 15  1  0
  2  6  1  0
  2 18  1  0
  3 14  2  0
  4  5  1  0
  4 12  2  0
  5 14  1  0
  6  7  1  0
  6  9  2  0
  7 10  2  0
  8  9  1  0
  8 11  2  0
  8 12  1  0
 10 11  1  0
 13 14  1  0
 13 16  1  0
 13 17  1  0
 15 21  1  0
 15 22  1  0
 16 19  1  0
 17 20  1  0
 18 23  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213250

   N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]cyclopentanecarboxamide

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: 318.42

Molecular Weight (Monoisotopic): 318.1943

AlogP: 3.51

#Rotatable Bonds: 7

Polar Surface Area: 59.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.82

CX Basic pKa: 2.05

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: -1.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays