SID26665248

ID: ALA3211879

PubChem CID: 21910777

Max Phase: Preclinical

Molecular Formula: C10H17NO

Molecular Weight: 167.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCC/C(C)=C/C(N)=O

Standard InChI:  InChI=1S/C10H17NO/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H2,11,12)/b9-7+

Standard InChI Key:  JJYIOZSRKCDLFJ-VQHVLOKHSA-N

Molfile:  

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
   10.1394    0.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    1.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  2  5  1  0
  3  4  2  0
  3  6  1  0
  3 10  1  0
  4  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
  9 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3211879

   (E)-3,7-dimethylocta-2,6-dienamide

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: 167.25

Molecular Weight (Monoisotopic): 167.1310

AlogP: 2.16

#Rotatable Bonds: 4

Polar Surface Area: 43.09

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.51

Np Likeness Score: 1.88

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays