SID7971996

ID: ALA3195721

PubChem CID: 6948318

Max Phase: Preclinical

Molecular Formula: C16H29N3O2

Molecular Weight: 295.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\O)C(=O)C(CN1CCCCC1)CN1CCCCC1

Standard InChI:  InChI=1S/C16H29N3O2/c1-14(17-21)16(20)15(12-18-8-4-2-5-9-18)13-19-10-6-3-7-11-19/h15,21H,2-13H2,1H3/b17-14+

Standard InChI Key:  DIOOSUUGLJQHEO-SAPNQHFASA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.2564   -3.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -7.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951   -3.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -6.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -3.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -5.2556    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
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4937   -3.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -1.5100    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
    7.7932   -3.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -5.8556    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
    7.7942   -1.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0
  2  5  1  0
  3  8  1  0
  3 11  1  0
  3 12  1  0
  4  9  1  0
  4 13  1  0
  4 14  1  0
  5 10  2  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
 10 19  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 20  1  0
 16 20  1  0
 17 21  1  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3195721

   (E)-4-(hydroxyimino)-1-(piperidin-1-yl)-2-(piperidin-1-ylmethyl)pentan-3-one

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: 295.43

Molecular Weight (Monoisotopic): 295.2260

AlogP: 1.99

#Rotatable Bonds: 6

Polar Surface Area: 56.14

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.32

CX Basic pKa: 9.35

CX LogP: 1.42

CX LogD: 0.60

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.46

Np Likeness Score: -0.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays