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

ID: ALA2252036

PubChem CID: 76329979

Max Phase: Preclinical

Molecular Formula: C12H12N4O

Molecular Weight: 228.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1C2N/C(=N\C#N)NC1c1ccccc1O2

Standard InChI:  InChI=1S/C12H12N4O/c1-7-10-8-4-2-3-5-9(8)17-11(7)16-12(15-10)14-6-13/h2-5,7,10-11H,1H3,(H2,14,15,16)

Standard InChI Key:  FEQTYSUQJJQJGA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.7879  -25.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867  -26.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948  -27.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930  -25.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016  -25.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050  -26.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9174  -27.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309  -26.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275  -25.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106  -25.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123  -25.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3346  -26.2409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3267  -25.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0343  -25.0149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7421  -25.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4496  -25.8320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9148  -26.2327    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
  9 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252036

   (13-Methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraen-11-yl)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: 228.25

Molecular Weight (Monoisotopic): 228.1011

AlogP: 1.11

#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: 1.78

CX LogD: 1.78

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: 0.23

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