SID103905211

ID: ALA1996604

PubChem CID: 135485273

Max Phase: Preclinical

Molecular Formula: C18H16N2O3S

Molecular Weight: 340.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C=C2SC(=Nc3ccccc3)NC2=O)cc1OC

Standard InChI:  InChI=1S/C18H16N2O3S/c1-22-14-9-8-12(10-15(14)23-2)11-16-17(21)20-18(24-16)19-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,20,21)

Standard InChI Key:  YCLBAPJEFDBZNN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.7041   -1.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -6.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -6.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768   -6.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  9  1  0
  2  8  2  0
  3 12  1  0
  3 23  1  0
  4 14  1  0
  4 24  1  0
  5  8  1  0
  5  9  1  0
  6  9  2  3
  6 17  1  0
  7  8  1  0
  7 11  2  3
 11 10  1  0
 10 13  1  0
 10 15  2  0
 12 13  2  0
 12 14  1  0
 14 16  2  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1996604

   ---

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: 340.40

Molecular Weight (Monoisotopic): 340.0882

AlogP: 3.60

#Rotatable Bonds: 4

Polar Surface Area: 59.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.70

CX Basic pKa: 3.74

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -1.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays