ID: ALA2252041

Max Phase: Preclinical

Molecular Formula: C13H14N4O

Molecular Weight: 242.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1[C@H]2N/C(=N/C#N)N[C@]1(C)Oc1ccccc12

Standard InChI:  InChI=1S/C13H14N4O/c1-8-11-9-5-3-4-6-10(9)18-13(8,2)17-12(16-11)15-7-14/h3-6,8,11H,1-2H3,(H2,15,16,17)/t8-,11-,13-/m1/s1

Standard InChI Key:  YVPPUWUWVRMDGI-XTWCZFFVSA-N

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

Properties

Molecular Weight: 242.28

Molecular Weight (Monoisotopic): 242.1168

AlogP: 1.50

#Rotatable Bonds: 0

Polar Surface Area: 69.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: 0.34

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