ID: ALA2252022

Max Phase: Preclinical

Molecular Formula: C14H16N4O3

Molecular Weight: 288.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1OC)OC1(C)CC2N/C(=N/C#N)N1

Standard InChI:  InChI=1S/C14H16N4O3/c1-14-6-9(17-13(18-14)16-7-15)8-4-5-10(19-2)12(20-3)11(8)21-14/h4-5,9H,6H2,1-3H3,(H2,16,17,18)

Standard InChI Key:  MRXPYJVYRYEXIU-UHFFFAOYSA-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: 288.31

Molecular Weight (Monoisotopic): 288.1222

AlogP: 1.27

#Rotatable Bonds: 2

Polar Surface Area: 87.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: 0.45

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