SID4262787

ID: ALA1725621

PubChem CID: 1300204

Max Phase: Preclinical

Molecular Formula: C18H18N4O3S2

Molecular Weight: 402.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1

Standard InChI:  InChI=1S/C18H18N4O3S2/c1-2-22-17(15-4-3-7-26-15)20-21-18(22)27-10-16(23)19-9-12-5-6-13-14(8-12)25-11-24-13/h3-8H,2,9-11H2,1H3,(H,19,23)

Standard InChI Key:  HGHNAKNNRBBBMY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -3.3426    2.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7353    3.5189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    4.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    4.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    1.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108    2.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    3.7066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433    3.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    2.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3628    2.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571    2.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1833    2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442    3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5958    2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    2.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    2.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    3.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4028    2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    2.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 22  1  0
  2 12  1  0
  2 20  1  0
  3 13  1  0
  3 25  1  0
  4 14  1  0
  4 25  1  0
  5 24  2  0
  6 10  1  0
  6 11  1  0
  6 15  1  0
  7  8  1  0
  7 10  2  0
  8 11  2  0
  9 24  1  0
  9 26  1  0
 10 12  1  0
 12 16  2  0
 13 14  1  0
 13 18  2  0
 14 19  2  0
 15 27  1  0
 16 21  1  0
 17 18  1  0
 17 23  2  0
 17 26  1  0
 19 23  1  0
 20 21  2  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1725621

   N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide

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: 402.50

Molecular Weight (Monoisotopic): 402.0820

AlogP: 3.16

#Rotatable Bonds: 7

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.82

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -2.47

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays