ID: ALA2252044

Max Phase: Preclinical

Molecular Formula: C12H11ClN4O

Molecular Weight: 262.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC12CC(N/C(=N/C#N)N1)c1cc(Cl)ccc1O2

Standard InChI:  InChI=1S/C12H11ClN4O/c1-12-5-9(16-11(17-12)15-6-14)8-4-7(13)2-3-10(8)18-12/h2-4,9H,5H2,1H3,(H2,15,16,17)

Standard InChI Key:  CHBOCPVISOIXBY-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: 262.70

Molecular Weight (Monoisotopic): 262.0621

AlogP: 1.91

#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: 2.25

CX LogD: 2.25

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -0.40

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