SID26757286

ID: ALA1886212

Cas Number: 25606-41-1

PubChem CID: 15575641

Max Phase: Preclinical

Molecular Formula: C9H21ClN2O2

Molecular Weight: 188.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOC(=O)NCCCN(C)C.Cl

Standard InChI:  InChI=1S/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H

Standard InChI Key:  MKIMSXGUTQTKJU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 12  0  0  0  0  0  0  0  0999 V2000
    7.2406   -0.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1  9  1  0
  2  5  2  0
  3  5  1  0
  3  6  1  0
  4  8  1  0
  4 11  1  0
  4 12  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 10 13  1  0
M  END

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: 188.27

Molecular Weight (Monoisotopic): 188.1525

AlogP: 1.07

#Rotatable Bonds: 6

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 0.77

CX LogD: -1.12

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.63

Np Likeness Score: -1.13

References

1. PubChem BioAssay data set, 

2. Cohen R, Omari N, Porat A, Edelstein M..  (2012)  Management of Macrophomina wilt in melons using grafting or fungicide soil application: Pathological, horticultural and economical aspects,  35  [10.1016/j.cropro.2011.12.015]

3. van der Wolf JM, Michta A, van der Zouwen PS, de Boer WJ, Davelaar E, Stevens LH..  (2012)  Seed and leaf treatments with natural compounds to induce resistance against Peronospora parasitica in Brassica oleracea,  35  [10.1016/j.cropro.2012.01.008]

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays