SID14731234

ID: ALA1511574

PubChem CID: 2866164

Max Phase: Preclinical

Molecular Formula: C15H21Cl2NO5

Molecular Weight: 276.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCNCCCOc1cc(Cl)ccc1Cl.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C13H19Cl2NO.C2H2O4/c1-2-3-7-16-8-4-9-17-13-10-11(14)5-6-12(13)15;3-1(4)2(5)6/h5-6,10,16H,2-4,7-9H2,1H3;(H,3,4)(H,5,6)

Standard InChI Key:  UFVYVENCSRJBQE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 22  0  0  0  0  0  0  0  0999 V2000
    8.6466    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6466   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2341    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.1647    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    0.4853    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    0.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    0.4853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  2  6  2  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  7 12  1  0
  8 14  1  0
  9 11  1  0
  9 17  1  0
 10 19  1  0
 10 20  1  0
 11 12  1  0
 11 13  2  0
 12 15  2  0
 13 14  1  0
 14 16  2  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END

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: 276.21

Molecular Weight (Monoisotopic): 275.0844

AlogP: 4.15

#Rotatable Bonds: 8

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.33

CX LogP: 4.04

CX LogD: 1.28

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.72

Np Likeness Score: -1.24

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays