SID103905650

ID: ALA2005899

PubChem CID: 22413670

Max Phase: Preclinical

Molecular Formula: C17H21N3O3

Molecular Weight: 315.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(c1ccncc1)c1c(NC(C)C(C)(C)C)c(=O)c1=O

Standard InChI:  InChI=1S/C17H21N3O3/c1-10(17(3,4)5)19-13-14(16(23)15(13)22)20(11(2)21)12-6-8-18-9-7-12/h6-10,19H,1-5H3

Standard InChI Key:  ZPVLRSVLOWVDJC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.5258    2.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    5.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    4.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    2.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    5.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800    2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0
  2 10  2  0
  3 12  2  0
  4  7  1  0
  4 11  1  0
  4 12  1  0
  5  8  1  0
  5 13  1  0
  6 18  2  0
  6 19  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
 11 15  2  0
 11 16  1  0
 12 17  1  0
 13 14  1  0
 13 20  1  0
 14 21  1  0
 14 22  1  0
 14 23  1  0
 15 18  1  0
 16 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2005899

   N-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide

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: 2.21

#Rotatable Bonds: 4

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.12

CX LogP: 1.44

CX LogD: 1.44

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -0.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays