SID14741981

ID: ALA1604791

PubChem CID: 709529

Max Phase: Preclinical

Molecular Formula: C20H17N3O3

Molecular Weight: 347.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(NC(=O)c2cc3ccccc3o2)c(=O)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C20H17N3O3/c1-13-18(20(25)23(22(13)2)15-9-4-3-5-10-15)21-19(24)17-12-14-8-6-7-11-16(14)26-17/h3-12H,1-2H3,(H,21,24)

Standard InChI Key:  USSPIKDGPANQPC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.0492   -0.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -1.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -0.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    0.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -0.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   -0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483   -0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -2.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -1.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 13  1  0
  2  8  2  0
  3 12  2  0
  4  5  1  0
  4  8  1  0
  4 10  1  0
  5  9  1  0
  5 16  1  0
  6  7  1  0
  6 12  1  0
  7  8  1  0
  7  9  2  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
 11 12  1  0
 11 15  2  0
 13 14  1  0
 13 20  2  0
 14 15  1  0
 14 21  2  0
 18 22  1  0
 19 23  2  0
 20 24  1  0
 21 25  1  0
 22 26  2  0
 23 26  1  0
 24 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604791

   N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-benzofuran-2-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: 347.37

Molecular Weight (Monoisotopic): 347.1270

AlogP: 3.48

#Rotatable Bonds: 3

Polar Surface Area: 69.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.03

CX Basic pKa: ┄

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -1.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays