ID: ALA320963

Max Phase: Preclinical

Molecular Formula: C16H18N2O2

Molecular Weight: 270.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OC1CN2CCC1CC2)n1ccc2ccccc21

Standard InChI:  InChI=1S/C16H18N2O2/c19-16(18-10-7-12-3-1-2-4-14(12)18)20-15-11-17-8-5-13(15)6-9-17/h1-4,7,10,13,15H,5-6,8-9,11H2

Standard InChI Key:  ATJCEXDPRCAAOP-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: 270.33

Molecular Weight (Monoisotopic): 270.1368

AlogP: 2.72

#Rotatable Bonds: 1

Polar Surface Area: 34.47

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.89

CX LogP: 2.39

CX LogD: 0.89

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -0.10

References

1. Macor JE, Gurley D, Lanthorn T, Loch J, Mack RA, Mullen G, Tran O, Wright N, Gordon JC..  (2001)  The 5-HT3 antagonist tropisetron (ICS 205-930) is a potent and selective alpha7 nicotinic receptor partial agonist.,  11  (3): [PMID:11212100] [10.1016/s0960-894x(00)00670-3]

Source

Source(1):

• Scientific Literature