SID57265998

ID: ALA1493286

PubChem CID: 9106429

Max Phase: Preclinical

Molecular Formula: C17H21N3O3

Molecular Weight: 315.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)CN1C(=O)c2cccc(N)c2C1=O)C1CCCCC1

Standard InChI:  InChI=1S/C17H21N3O3/c1-19(11-6-3-2-4-7-11)14(21)10-20-16(22)12-8-5-9-13(18)15(12)17(20)23/h5,8-9,11H,2-4,6-7,10,18H2,1H3

Standard InChI Key:  UWJMNCQVJDDQBH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4784   -2.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    0.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -1.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -0.6304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -2.9949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -2.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0
  2 10  2  0
  3 14  2  0
  4  9  1  0
  4 10  1  0
  4 12  1  0
  5 14  1  0
  5 17  1  0
  5 20  1  0
  6 11  1  0
  7  8  1  0
  7  9  1  0
  7 11  2  0
  8 10  1  0
  8 13  2  0
 11 15  1  0
 12 14  1  0
 13 16  1  0
 15 16  2  0
 17 18  1  0
 17 19  1  0
 18 21  1  0
 19 22  1  0
 21 23  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1493286

   2-(4-amino-1,3-dioxoisoindol-2-yl)-N-cyclohexyl-N-methylacetamide

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: 315.37

Molecular Weight (Monoisotopic): 315.1583

AlogP: 1.66

#Rotatable Bonds: 3

Polar Surface Area: 83.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.63

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -1.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays