SID17402739

ID: ALA1307207

Cas Number: 380563-28-0

PubChem CID: 1481943

Max Phase: Preclinical

Molecular Formula: C16H15ClN2O3

Molecular Weight: 318.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1

Standard InChI:  InChI=1S/C16H15ClN2O3/c17-12-13(19-7-5-9(6-8-19)16(18)22)15(21)11-4-2-1-3-10(11)14(12)20/h1-4,9H,5-8H2,(H2,18,22)

Standard InChI Key:  JBMKSILOCSVHGX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1372    2.0261    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -0.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    2.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951   -0.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    0.3761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -1.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2  8  2  0
  3 12  2  0
  4 22  2  0
  5  7  1  0
  5 15  1  0
  5 16  1  0
  6 22  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  9 10  1  0
  9 13  2  0
 10 12  1  0
 10 14  2  0
 11 12  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 17 20  1  0
 17 21  1  0
 17 22  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1307207

   1-(3-Chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-piperidinecarboxamide

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: 318.76

Molecular Weight (Monoisotopic): 318.0771

AlogP: 1.71

#Rotatable Bonds: 2

Polar Surface Area: 80.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.81

CX LogD: 0.81

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.90

Np Likeness Score: -0.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays