SID849114

ID: ALA1462713

PubChem CID: 651585

Max Phase: Preclinical

Molecular Formula: C14H10N2O4S

Molecular Weight: 302.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3

Standard InChI:  InChI=1S/C14H10N2O4S/c1-18-13(17)6-21-14-9(5-15)2-8-3-11-12(20-7-19-11)4-10(8)16-14/h2-4H,6-7H2,1H3

Standard InChI Key:  OAHFVOHJAPTOMZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.0204    0.2386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    0.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366   -1.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -0.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    1.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    0.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -1.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 19  1  0
  2 10  1  0
  2 17  1  0
  3 11  1  0
  3 17  1  0
  4 20  1  0
  4 21  1  0
  5 20  2  0
  6  8  1  0
  6 12  2  0
  7 18  3  0
  8  9  1  0
  8 13  2  0
  9 14  2  0
  9 16  1  0
 10 11  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 15 16  2  0
 15 18  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1462713

   (7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid methyl ester

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: 302.31

Molecular Weight (Monoisotopic): 302.0361

AlogP: 2.10

#Rotatable Bonds: 3

Polar Surface Area: 81.44

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays