SID7973643

ID: ALA1604896

PubChem CID: 2294506

Max Phase: Preclinical

Molecular Formula: C12H14N2O3S

Molecular Weight: 266.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)s1

Standard InChI:  InChI=1S/C12H14N2O3S/c1-7-4-5-8(18-7)6-9-10(15)13(2)12(17)14(3)11(9)16/h4-5,9H,6H2,1-3H3

Standard InChI Key:  LFYXOGJPCWTKNZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0021    2.7634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019   -0.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102   -1.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -0.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -0.8634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308   -1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    2.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    4.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 14  1  0
  2  8  2  0
  3  9  2  0
  4 10  2  0
  5  8  1  0
  5 10  1  0
  5 15  1  0
  6  9  1  0
  6 10  1  0
  6 16  1  0
  7  8  1  0
  7  9  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 17  1  0
 14 17  2  0
 14 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604896

   Cambridge id 6961181

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: 266.32

Molecular Weight (Monoisotopic): 266.0725

AlogP: 1.27

#Rotatable Bonds: 2

Polar Surface Area: 57.69

Molecular Species: ACID

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.18

CX Basic pKa: ┄

CX LogP: 1.86

CX LogD: 0.00

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -1.00

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays