SID49818355

ID: ALA1370547

PubChem CID: 24687591

Max Phase: Preclinical

Molecular Formula: C14H19N3OS2

Molecular Weight: 309.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCc2sc(C(=O)NN=C(S)NC3CC3)cc2C1

Standard InChI:  InChI=1S/C14H19N3OS2/c1-8-2-5-11-9(6-8)7-12(20-11)13(18)16-17-14(19)15-10-3-4-10/h7-8,10H,2-6H2,1H3,(H,16,18)(H2,15,17,19)

Standard InChI Key:  NBOUTRKOXGIXKZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7894    0.7662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    2.2421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669   -0.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    0.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    1.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    0.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1  9  1  0
  2 17  1  0
  3 11  2  0
  6  4  1  0
  4 11  1  0
  5 16  1  0
  5 17  1  0
  6 17  2  3
  7  8  2  0
  7 10  1  0
  7 12  1  0
  8 13  1  0
  9 10  2  0
  9 11  1  0
 12 14  1  0
 13 15  1  0
 14 15  1  0
 14 20  1  0
 16 18  1  0
 16 19  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1370547

   1-Cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]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: 309.46

Molecular Weight (Monoisotopic): 309.0970

AlogP: 2.56

#Rotatable Bonds: 3

Polar Surface Area: 53.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.94

CX Basic pKa: 2.50

CX LogP: 3.82

CX LogD: 3.31

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.35

Np Likeness Score: -1.79

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays