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

ID: ALA2252034

PubChem CID: 76315463

Max Phase: Preclinical

Molecular Formula: C11H10N4O

Molecular Weight: 214.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#C/N=C1\NC2CC(N1)c1ccccc1O2

Standard InChI:  InChI=1S/C11H10N4O/c12-6-13-11-14-8-5-10(15-11)16-9-4-2-1-3-7(8)9/h1-4,8,10H,5H2,(H2,13,14,15)

Standard InChI Key:  ZTUXPKITIYRDDL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   33.1444  -21.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1432  -22.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8513  -23.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8495  -21.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5581  -21.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5615  -22.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2738  -23.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9874  -22.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9840  -21.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2671  -21.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9688  -21.0200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6911  -22.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6832  -21.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3907  -21.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0986  -21.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8061  -21.8492    0.0000 N   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
M  END

Alternative Forms

1. Parent:

   

   ALA2252034

   8-Oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraen-11-ylcyanamide

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: 214.23

Molecular Weight (Monoisotopic): 214.0855

AlogP: 0.87

#Rotatable Bonds: ┄

Polar Surface Area: 69.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.63

Np Likeness Score: 0.11

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