SID134225021

ID: ALA1964953

PubChem CID: 2234293

Max Phase: Preclinical

Molecular Formula: C15H13BrN4O

Molecular Weight: 345.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(Cc1ccccc1)C(=O)c1cc2ncc(Br)cn2n1

Standard InChI:  InChI=1S/C15H13BrN4O/c1-19(9-11-5-3-2-4-6-11)15(21)13-7-14-17-8-12(16)10-20(14)18-13/h2-8,10H,9H2,1H3

Standard InChI Key:  CMTSEFOXYKSLAH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.4426   -1.6611    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -1.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -1.2486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -0.0111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -0.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -1.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2 10  2  0
  3  4  1  0
  3  7  1  0
  3 11  1  0
  4  8  2  0
  5  7  1  0
  5 13  2  0
  6 10  1  0
  6 14  1  0
  6 16  1  0
  7  9  2  0
  8  9  1  0
  8 10  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1964953

   N-benzyl-6-bromo-N-methylpyrazolo[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: 345.20

Molecular Weight (Monoisotopic): 344.0273

AlogP: 2.76

#Rotatable Bonds: 3

Polar Surface Area: 50.50

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -2.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays