SID103905099

ID: ALA2005214

PubChem CID: 3422119

Max Phase: Preclinical

Molecular Formula: C14H11BrN4O

Molecular Weight: 331.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c2c1C(c1ccccc1Br)C(C#N)=C(N)O2

Standard InChI:  InChI=1S/C14H11BrN4O/c1-7-11-12(8-4-2-3-5-10(8)15)9(6-16)13(17)20-14(11)19-18-7/h2-5,12H,17H2,1H3,(H,18,19)

Standard InChI Key:  QLFYNNXVNUZXMI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.1434    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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
    0.7145    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2  9  1  0
  2 13  1  0
  3  4  1  0
  3  9  1  0
  4 12  2  0
  5 13  1  0
  6 15  3  0
  7  8  1  0
  7  9  2  0
  7 12  1  0
  8 10  1  0
  8 11  1  0
 10 13  2  0
 10 15  1  0
 11 14  1  0
 11 16  2  0
 12 17  1  0
 14 18  2  0
 16 19  1  0
 18 20  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2005214

   3-Methyl-6-amino-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

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: 331.17

Molecular Weight (Monoisotopic): 330.0116

AlogP: 2.70

#Rotatable Bonds: 1

Polar Surface Area: 87.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.30

CX Basic pKa: 3.19

CX LogP: 2.33

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: -1.72

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays