SID24822076

ID: ALA1541973

Cas Number: 135127-51-4

PubChem CID: 4679493

Max Phase: Preclinical

Molecular Formula: C17H19ClN2O2

Molecular Weight: 318.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(Cl)=C(NCCN2CCCCC2)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C17H19ClN2O2/c18-14-15(19-8-11-20-9-4-1-5-10-20)17(22)13-7-3-2-6-12(13)16(14)21/h2-3,6-7,19H,1,4-5,8-11H2

Standard InChI Key:  AEEMKLGKYAOKOA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.4915   -0.3072    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -2.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    0.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -1.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -1.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205   -1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3494   -1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3494   -0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2  9  2  0
  3 10  2  0
  4  8  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6  7  1  0
  6  9  1  0
  6 12  2  0
  7 10  1  0
  7 13  2  0
  8  9  1  0
  8 11  2  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
 14 15  2  0
 16 17  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1541973

   2-Chloro-3-[(2-piperidinoethyl)amino]naphthoquinone

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: 318.80

Molecular Weight (Monoisotopic): 318.1135

AlogP: 2.59

#Rotatable Bonds: 4

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.39

CX LogP: 2.03

CX LogD: 1.99

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.93

Np Likeness Score: -0.77

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays