SID103904997

ID: ALA2005475

PubChem CID: 49830758

Max Phase: Preclinical

Molecular Formula: C19H21N3OS

Molecular Weight: 339.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCC1CCCCC1)c1cc2c(-c3ccccc3)n[nH]c2s1

Standard InChI:  InChI=1S/C19H21N3OS/c23-18(20-12-13-7-3-1-4-8-13)16-11-15-17(21-22-19(15)24-16)14-9-5-2-6-10-14/h2,5-6,9-11,13H,1,3-4,7-8,12H2,(H,20,23)(H,21,22)

Standard InChI Key:  WYOMXSAYYXBPMN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.7846   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  9  1  0
  2 12  2  0
  3  4  1  0
  3  7  1  0
  4  8  2  0
  5 12  1  0
  5 17  1  0
  6  7  2  0
  6  8  1  0
  6 10  1  0
  8 11  1  0
  9 10  2  0
  9 12  1  0
 11 13  2  0
 11 14  1  0
 13 15  1  0
 14 16  2  0
 15 18  2  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2005475

   N-(cyclohexylmethyl)-3-phenyl-2H-thieno[2,3-c]pyrazole-5-carboxamide

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: 339.46

Molecular Weight (Monoisotopic): 339.1405

AlogP: 4.60

#Rotatable Bonds: 4

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.06

CX Basic pKa: 1.36

CX LogP: 4.79

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.31

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays