8-(5-methylhexyl)-[1,3,4]oxadiazolo[3,4-a][1,2,4]triazin-1(3H)-one

ID: ALA4278616

PubChem CID: 25263052

Max Phase: Preclinical

Molecular Formula: C12H19N3O2

Molecular Weight: 237.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCCCC1=CN=CN2COC(=O)N12

Standard InChI:  InChI=1S/C12H19N3O2/c1-10(2)5-3-4-6-11-7-13-8-14-9-17-12(16)15(11)14/h7-8,10H,3-6,9H2,1-2H3

Standard InChI Key:  BHZPOTRWKUZKCH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.4822  -13.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822  -14.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874  -14.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874  -13.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927  -13.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972  -14.3679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6768  -14.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541  -13.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695  -13.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9336  -15.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774  -15.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705  -15.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620  -15.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551  -15.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466  -15.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566  -14.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  7 10  2  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4278616

   8-(5-Methylhexyl)-[1,3,4]oxadiazolo-[3,4-a][1,2,4]triazin-1(3H)-one

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: 237.30

Molecular Weight (Monoisotopic): 237.1477

AlogP: 2.71

#Rotatable Bonds: 5

Polar Surface Area: 45.14

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.99

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: 0.26

References

1. Davison EK, Sperry J..  (2017)  Natural Products with Heteroatom-Rich Ring Systems.,  80  (11): [PMID:29135244] [10.1021/acs.jnatprod.7b00575]

Source

Source(1):

• Scientific Literature