SID7970943

ID: ALA1300575

Cas Number: 868146-09-2

PubChem CID: 1490204

Max Phase: Preclinical

Molecular Formula: C18H17N3O2S2

Molecular Weight: 371.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(-c2csc3c2CCCC3)o1)Nc1ccccc1

Standard InChI:  InChI=1S/C18H17N3O2S2/c22-16(19-12-6-2-1-3-7-12)11-25-18-21-20-17(23-18)14-10-24-15-9-5-4-8-13(14)15/h1-3,6-7,10H,4-5,8-9,11H2,(H,19,22)

Standard InChI Key:  GKKQFKDNACKZOK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.5811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -2.1032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -3.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -1.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -1.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -4.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    0.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    1.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510    0.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510    1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -4.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -4.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868   -6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -4.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -5.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 18  1  0
  3 10  1  0
  3 13  1  0
  4 19  2  0
  5  6  1  0
  5 10  2  0
  6 13  2  0
  7 19  1  0
  7 20  1  0
  8  9  1  0
  8 10  1  0
  8 12  2  0
  9 11  2  0
  9 14  1  0
 11 15  1  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1300575

   N-phenyl-2-{[5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide

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: 371.49

Molecular Weight (Monoisotopic): 371.0762

AlogP: 4.41

#Rotatable Bonds: 5

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.64

CX Basic pKa: ┄

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -2.56

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays