SID49731495

ID: ALA1342070

PubChem CID: 20953769

Max Phase: Preclinical

Molecular Formula: C28H39N7O3

Molecular Weight: 521.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(N5CCCCC5)CC4)nc(C)n3n2)cc1

Standard InChI:  InChI=1S/C28H39N7O3/c1-21-30-34(28(37)26-19-25(31-35(21)26)22-7-9-24(38-2)10-8-22)20-27(36)29-13-6-14-32-17-11-23(12-18-32)33-15-4-3-5-16-33/h7-10,19,23H,3-6,11-18,20H2,1-2H3,(H,29,36)

Standard InChI Key:  FKZFFDBDALLXPR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
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   -2.8156    0.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010    5.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735    0.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    0.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2865    1.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -0.3251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -0.3251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002   -1.5626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -0.3251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1305    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3635    2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1885    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002   -2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    5.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291   -2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0
  2 21  2  0
  3 24  1  0
  3 35  1  0
  4  6  1  0
  4 11  1  0
  4 14  1  0
  5  7  1  0
  5 12  1  0
  5 17  1  0
  6 13  2  0
  7 14  2  0
  8 21  1  0
  8 26  1  0
  9 25  1  0
  9 32  1  0
  9 33  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 12  1  0
 11 15  2  0
 13 15  1  0
 13 16  1  0
 14 20  1  0
 16 18  2  0
 16 19  1  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 22 24  2  0
 23 24  1  0
 25 27  1  0
 25 28  1  0
 26 34  1  0
 27 29  1  0
 28 30  1  0
 31 34  1  0
 32 36  1  0
 33 37  1  0
 36 38  1  0
 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1342070

   2-[4-keto-2-(4-methoxyphenyl)-7-methyl-pyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidinopiperidino)propyl]acetamide

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: 521.67

Molecular Weight (Monoisotopic): 521.3114

AlogP: 2.33

#Rotatable Bonds: 9

Polar Surface Area: 97.00

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.03

CX LogP: 0.83

CX LogD: -1.84

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: -1.68

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays