ID: ALA2252183

Max Phase: Preclinical

Molecular Formula: C14H14N4O3

Molecular Weight: 286.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)N1/C(=N/C#N)NC2(C)CC1c1ccccc1O2

Standard InChI:  InChI=1S/C14H14N4O3/c1-14-7-10(9-5-3-4-6-11(9)21-14)18(13(19)20-2)12(17-14)16-8-15/h3-6,10H,7H2,1-2H3,(H,16,17)

Standard InChI Key:  BJCOLLHCLGVZQB-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: 286.29

Molecular Weight (Monoisotopic): 286.1066

AlogP: 1.74

#Rotatable Bonds: 0

Polar Surface Area: 86.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -0.13

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