SID49826995

ID: ALA2140919

PubChem CID: 24819513

Max Phase: Preclinical

Molecular Formula: C19H26N2O4S

Molecular Weight: 378.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N2CCSCC2)cc1OC1CCN(C(C)=O)CC1

Standard InChI:  InChI=1S/C19H26N2O4S/c1-14(22)20-7-5-16(6-8-20)25-18-13-15(3-4-17(18)24-2)19(23)21-9-11-26-12-10-21/h3-4,13,16H,5-12H2,1-2H3

Standard InChI Key:  XJSKKRAVKWCGAL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -6.4920   -0.7636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2474   -5.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   -5.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -5.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111   -5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173   -7.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0
  1 24  1  0
  2  9  1  0
  2 14  1  0
  3 11  1  0
  3 25  1  0
  4 10  2  0
  5 22  2  0
  6 10  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 10  1  0
  8 12  1  0
  8 13  2  0
  9 11  1  0
  9 12  2  0
 11 15  2  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 16 20  1  0
 17 21  1  0
 18 23  1  0
 19 24  1  0
 22 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2140919

   4-{3-[(1-Acetyl-4-piperidinyl)oxy]-4-methoxybenzoyl}thiomorpholine

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: 378.49

Molecular Weight (Monoisotopic): 378.1613

AlogP: 2.27

#Rotatable Bonds: 4

Polar Surface Area: 59.08

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.57

CX LogD: 0.57

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -1.04

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays