SID7972737

ID: ALA3210399

PubChem CID: 135449189

Max Phase: Preclinical

Molecular Formula: C12H15N3O

Molecular Weight: 217.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O/N=C1\CCCc2nnc3c(c21)CCCC3

Standard InChI:  InChI=1S/C12H15N3O/c16-15-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-14-10/h16H,1-7H2/b15-11+

Standard InChI Key:  TVZHVEVFGFUYLP-RVDMUPIBSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -3.1892    2.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -2.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   -1.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    2.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503    2.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  2  3  1  0
  2  7  2  0
  3  8  2  0
  4  9  2  0
  5  6  2  0
  5  7  1  0
  5  9  1  0
  6  8  1  0
  6 10  1  0
  7 11  1  0
  8 13  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  0
 12 14  1  0
 13 16  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3210399

   ---

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: 217.27

Molecular Weight (Monoisotopic): 217.1215

AlogP: 1.87

#Rotatable Bonds: ┄

Polar Surface Area: 58.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.97

CX Basic pKa: 3.20

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.53

Np Likeness Score: -0.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays