9,10,12-Trimethyl-8-oxa-10,12-diaza-tricyclo[7.3.1.02,7]-trideca-2,4,6-trien-11-ylidene cyanamide

ID: ALA2252184

PubChem CID: 76333621

Max Phase: Preclinical

Molecular Formula: C14H16N4O

Molecular Weight: 256.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1/C(=N/C#N)N(C)C2(C)CC1c1ccccc1O2

Standard InChI:  InChI=1S/C14H16N4O/c1-14-8-11(10-6-4-5-7-12(10)19-14)17(2)13(16-9-15)18(14)3/h4-7,11H,8H2,1-3H3/b16-13-

Standard InChI Key:  SNAVKYUFJFRBMV-SSZFMOIBSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   32.3437   -5.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3425   -6.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0506   -7.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0488   -5.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7574   -5.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7608   -6.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4732   -7.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1867   -6.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1833   -5.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4664   -5.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1681   -5.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8904   -6.3642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8825   -5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5901   -5.1382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2979   -5.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0054   -5.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5891   -7.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6020   -6.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1669   -4.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 11 13  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  3  0
  8 17  1  0
 12 18  1  0
 11 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252184

   (9,10,12-Trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-ylidene)cyanamide

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: 256.31

Molecular Weight (Monoisotopic): 256.1324

AlogP: 1.94

#Rotatable Bonds: ┄

Polar Surface Area: 51.86

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: 0.00

References

1. Finkelstein BL, Benner EA, Hendrixson MC, Kranis KT, Rauh JJ, Sethuraman MR, McCann SF..  (2002)  Tricyclic cyanoguanidines: synthesis, site of action and insecticidal activity of a novel class of reversible acetylcholinesterase inhibitors.,  10  (3): [PMID:11814848] [10.1016/s0968-0896(01)00326-1]

Source

Source(1):

• Scientific Literature