SID26660898

ID: ALA3212123

PubChem CID: 135423494

Max Phase: Preclinical

Molecular Formula: C16H27NO2

Molecular Weight: 265.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCNC1=C(C(=O)CCC)C(=O)CC(C)(C)C1

Standard InChI:  InChI=1S/C16H27NO2/c1-5-7-9-17-12-10-16(3,4)11-14(19)15(12)13(18)8-6-2/h17H,5-11H2,1-4H3

Standard InChI Key:  LNEHANBXOAZCRU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    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
    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
    0.0000    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
    2.5972    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -1.9497    0.0000 C   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
    2.5951   -3.0039    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
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916    4.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0
  2 10  2  0
  3  5  1  0
  3 14  1  0
  4  5  2  0
  4  7  1  0
  4 10  1  0
  5  8  1  0
  6  8  1  0
  6  9  1  0
  6 11  1  0
  6 12  1  0
  7  9  1  0
 10 13  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212123

   ---

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: 265.40

Molecular Weight (Monoisotopic): 265.2042

AlogP: 3.39

#Rotatable Bonds: 7

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: 0.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays