SID134225023

ID: ALA1994962

PubChem CID: 4265170

Max Phase: Preclinical

Molecular Formula: C16H15BrN4O

Molecular Weight: 359.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n2nc(C(=O)NCc3ccccc3)c(Br)c2n1

Standard InChI:  InChI=1S/C16H15BrN4O/c1-10-8-11(2)21-15(19-10)13(17)14(20-21)16(22)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,18,22)

Standard InChI Key:  CZCCEYVEVRLBGY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.3672    0.7759    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -1.0886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -1.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    0.1489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    0.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253    0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253    1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2 11  2  0
  3  4  1  0
  3  7  1  0
  3 10  1  0
  4  9  2  0
  5  7  1  0
  5 12  2  0
  6 11  1  0
  6 16  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 10 13  2  0
 10 14  1  0
 12 13  1  0
 12 15  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1994962

   N-benzyl-3-bromo-5,7-dimethylpyrazolo[1,5-a]pyrimidine-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: 359.23

Molecular Weight (Monoisotopic): 358.0429

AlogP: 3.04

#Rotatable Bonds: 3

Polar Surface Area: 59.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.23

CX Basic pKa: ┄

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -2.03

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays