SID17432103

ID: ALA1603366

PubChem CID: 972422

Max Phase: Preclinical

Molecular Formula: C17H18N2O2S

Molecular Weight: 314.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(S)=NCc2ccc3c(c2)OCO3)cc1C

Standard InChI:  InChI=1S/C17H18N2O2S/c1-11-3-5-14(7-12(11)2)19-17(22)18-9-13-4-6-15-16(8-13)21-10-20-15/h3-8H,9-10H2,1-2H3,(H2,18,19,22)

Standard InChI Key:  JKNLGMFKGWOASH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.6526    0.7465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    1.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    3.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    1.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    1.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105    3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  2  6  1  0
  2 12  1  0
  3  7  1  0
  3 12  1  0
  4 13  1  0
  4 16  1  0
  5 14  1  0
  5 16  2  3
  6  7  1  0
  6  9  2  0
  7 10  2  0
  8  9  1  0
  8 11  2  0
  8 14  1  0
 10 11  1  0
 13 17  1  0
 13 19  2  0
 15 17  2  0
 15 18  1  0
 15 21  1  0
 18 20  2  0
 18 22  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603366

   1-(1,3-Benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)thiourea

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: 314.41

Molecular Weight (Monoisotopic): 314.1089

AlogP: 3.93

#Rotatable Bonds: 3

Polar Surface Area: 42.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.05

CX Basic pKa: 6.03

CX LogP: 4.85

CX LogD: 4.65

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -1.07

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays