SID24385956

ID: ALA1315004

PubChem CID: 16009525

Max Phase: Preclinical

Molecular Formula: C20H15ClFN3OS

Molecular Weight: 399.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(-c2ccccc2F)c2cc(C(=O)NCc3ccccc3Cl)sc21

Standard InChI:  InChI=1S/C20H15ClFN3OS/c1-25-20-14(18(24-25)13-7-3-5-9-16(13)22)10-17(27-20)19(26)23-11-12-6-2-4-8-15(12)21/h2-10H,11H2,1H3,(H,23,26)

Standard InChI Key:  AZGZRKYBXWAULB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2530   -3.2091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -3.2562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6337   -4.9341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -4.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0197   -3.2562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046   -3.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -3.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351   -4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0197   -4.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -4.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -5.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816   -5.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -5.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366   -6.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776   -6.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845   -6.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905   -2.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -2.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905   -1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0
  2  9  1  0
  2 11  1  0
  3 15  1  0
  4 14  2  0
  5  6  1  0
  5  9  1  0
  5 17  1  0
  6 10  2  0
  7 14  1  0
  7 21  1  0
  8  9  2  0
  8 10  1  0
  8 12  1  0
 10 13  1  0
 11 12  2  0
 11 14  1  0
 13 15  2  0
 13 16  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1315004

   N-[(2-Chlorophenyl)methyl]-3-(2-fluorophenyl)-1-methyl-1H-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: 399.88

Molecular Weight (Monoisotopic): 399.0608

AlogP: 5.02

#Rotatable Bonds: 4

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.88

CX Basic pKa: 0.48

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -2.25

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays