SID56323512

ID: ALA1604304

PubChem CID: 24982503

Max Phase: Preclinical

Molecular Formula: C15H14N2O4S

Molecular Weight: 318.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1ccc2c(c1)OCCO2)Nc1ncccc1O

Standard InChI:  InChI=1S/C15H14N2O4S/c18-11-2-1-5-16-15(11)17-14(19)9-22-10-3-4-12-13(8-10)21-7-6-20-12/h1-5,8,18H,6-7,9H2,(H,16,17,19)

Standard InChI Key:  MBRLKYQZJYUHHT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.3413    1.3149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992    1.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992    2.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    2.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    1.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    0.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    2.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    2.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    2.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9137    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9137    2.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 17  1  0
  2  8  1  0
  2 18  1  0
  3  9  1  0
  3 19  1  0
  4 15  1  0
  5 16  2  0
  6 14  1  0
  6 16  1  0
  7 14  2  0
  7 21  1  0
  8  9  1  0
  8 11  2  0
  9 12  2  0
 10 11  1  0
 10 13  2  0
 12 13  1  0
 14 15  1  0
 15 20  2  0
 16 17  1  0
 18 19  1  0
 20 22  1  0
 21 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604304

   2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-hydroxypyridin-2-yl)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: 318.35

Molecular Weight (Monoisotopic): 318.0674

AlogP: 2.29

#Rotatable Bonds: 4

Polar Surface Area: 80.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.04

CX Basic pKa: 4.35

CX LogP: 1.79

CX LogD: 1.70

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -1.63

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays