SID4250771

ID: ALA1600909

PubChem CID: 3244535

Max Phase: Preclinical

Molecular Formula: C20H26N4O5S

Molecular Weight: 434.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCC(C)CC3)o2)cc1OC

Standard InChI:  InChI=1S/C20H26N4O5S/c1-13-6-8-24(9-7-13)18(25)12-30-20-23-22-17(29-20)11-21-19(26)14-4-5-15(27-2)16(10-14)28-3/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,26)

Standard InChI Key:  NZHMVHITAQSNBI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.4897    0.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -0.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -6.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -6.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -3.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    2.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -1.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571   -0.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -2.6365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    2.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -4.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -5.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429   -3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -5.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -4.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056   -6.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331    3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 22  1  0
  2 12  1  0
  2 14  1  0
  3 13  1  0
  3 28  1  0
  4 16  1  0
  4 29  1  0
  5 15  2  0
  6 21  2  0
  7  8  1  0
  7 12  2  0
  8 14  2  0
  9 15  1  0
  9 19  1  0
 10 21  1  0
 10 23  1  0
 10 24  1  0
 11 15  1  0
 11 17  1  0
 11 18  2  0
 12 19  1  0
 13 16  1  0
 13 17  2  0
 16 20  2  0
 18 20  1  0
 21 22  1  0
 23 26  1  0
 24 27  1  0
 25 26  1  0
 25 27  1  0
 25 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1600909

   3,4-dimethoxy-N-[(5-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]benzamide

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: 434.52

Molecular Weight (Monoisotopic): 434.1624

AlogP: 2.37

#Rotatable Bonds: 8

Polar Surface Area: 106.79

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.77

CX LogD: 0.77

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.98

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays