SID24818867

ID: ALA1467262

Cas Number: 866149-94-2

PubChem CID: 3517731

Max Phase: Preclinical

Molecular Formula: C20H24ClNO2

Molecular Weight: 345.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(OCc2cccc(Cl)c2)c(C)cc1CN1CCOCC1

Standard InChI:  InChI=1S/C20H24ClNO2/c1-15-11-20(24-14-17-4-3-5-19(21)12-17)16(2)10-18(15)13-22-6-8-23-9-7-22/h3-5,10-12H,6-9,13-14H2,1-2H3

Standard InChI Key:  CUIUEXNTAMQGBK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.1497    4.4660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    1.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -2.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -1.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    3.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    3.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    3.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0
  2  6  1  0
  2 13  1  0
  3 21  1  0
  3 22  1  0
  4 11  1  0
  4 16  1  0
  4 17  1  0
  5  7  1  0
  5  9  2  0
  5 11  1  0
  6  8  2  0
  6 10  1  0
  7 10  2  0
  7 14  1  0
  8  9  1  0
  8 15  1  0
 12 13  1  0
 12 18  1  0
 12 20  2  0
 16 21  1  0
 17 22  1  0
 18 19  2  0
 19 23  1  0
 20 24  1  0
 23 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1467262

   3-Chlorobenzyl 2,5-dimethyl-4-(morpholinomethyl)phenyl ether

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: 345.87

Molecular Weight (Monoisotopic): 345.1496

AlogP: 4.37

#Rotatable Bonds: 5

Polar Surface Area: 21.70

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.88

CX LogP: 4.89

CX LogD: 4.78

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: -1.58

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays