5-Methyl-1,2,5,6-tetrahydro-4H-1,5-methano-benzo[e][1,3]diazocin-3-ylidene-cyanamide

ID: ALA2252009

PubChem CID: 76308272

Max Phase: Preclinical

Molecular Formula: C13H14N4

Molecular Weight: 226.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1c2ccccc2C2CC1N/C(=N\C#N)N2

Standard InChI:  InChI=1S/C13H14N4/c1-8-9-4-2-3-5-10(9)12-6-11(8)16-13(17-12)15-7-14/h2-5,8,11-12H,6H2,1H3,(H2,15,16,17)

Standard InChI Key:  JWGPLNXHTMRIBX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    9.0676   -1.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665   -2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792   -3.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7774   -1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908   -1.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4941   -2.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2112   -3.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9295   -2.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9261   -1.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2043   -1.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9108   -1.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6377   -2.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6298   -1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3420   -1.1007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0546   -1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7666   -1.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134   -3.9914    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
  7 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252009

   (8-Methyl-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-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: 226.28

Molecular Weight (Monoisotopic): 226.1218

AlogP: 1.63

#Rotatable Bonds: ┄

Polar Surface Area: 60.21

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: 0.21

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