SID845465

ID: ALA2144092

PubChem CID: 647816

Max Phase: Preclinical

Molecular Formula: C11H17N5O3

Molecular Weight: 267.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCNc1nnc(O)nc1O)N1CCCCC1

Standard InChI:  InChI=1S/C11H17N5O3/c17-8(16-6-2-1-3-7-16)4-5-12-9-10(18)13-11(19)15-14-9/h1-7H2,(H,12,14)(H2,13,15,18,19)

Standard InChI Key:  SADJMAKSZWYUNI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    5.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    6.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895    7.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886    5.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7876    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7876    7.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 11  1  0
  3 12  2  0
  4 10  2  0
  4 11  1  0
  5  7  1  0
  5  9  2  0
  6  9  1  0
  6 13  1  0
  7 11  2  0
  8 12  1  0
  8 15  1  0
  8 16  1  0
  9 10  1  0
 12 14  1  0
 13 14  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2144092

   6-(3-Oxo-3-piperidin-1-yl-propylamino)-2H-[1,2,4]triazine-3,5-dione

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: 267.29

Molecular Weight (Monoisotopic): 267.1331

AlogP: 0.10

#Rotatable Bonds: 4

Polar Surface Area: 111.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.28

CX Basic pKa: 2.61

CX LogP: 0.01

CX LogD: 0.01

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -1.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays