SID17415920

ID: ALA1601496

Cas Number: 428493-01-0

PubChem CID: 2289116

Max Phase: Preclinical

Molecular Formula: C19H20Cl2O5

Molecular Weight: 399.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C=O)ccc1OCCOCCOc1c(C)cc(Cl)cc1Cl

Standard InChI:  InChI=1S/C19H20Cl2O5/c1-13-9-15(20)11-16(21)19(13)26-8-6-24-5-7-25-17-4-3-14(12-22)10-18(17)23-2/h3-4,9-12H,5-8H2,1-2H3

Standard InChI Key:  XISAXEMYFQRORE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.9079   -4.0664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7658   -4.0664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -2.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -2.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -1.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -2.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -3.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -2.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -3.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368   -2.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0513   -3.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368   -4.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0513   -2.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -2.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -2.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -3.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -2.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -3.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -4.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368   -1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -2.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -4.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -2.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -2.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -2.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  2 11  1  0
  3  8  1  0
  3 21  1  0
  4 14  1  0
  4 23  1  0
  5 15  1  0
  5 26  1  0
  6 24  1  0
  6 25  1  0
  7 22  2  0
  8  9  1  0
  8 10  2  0
  9 12  2  0
 10 13  1  0
 10 20  1  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 14 18  2  0
 15 17  2  0
 16 17  1  0
 16 19  2  0
 16 22  1  0
 18 19  1  0
 21 24  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1601496

   4-{2-[2-(2,4-Dichloro-6-methylphenoxy)ethoxy]ethoxy}-3-methoxybenzaldehyde

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: 399.27

Molecular Weight (Monoisotopic): 398.0688

AlogP: 4.60

#Rotatable Bonds: 10

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays