ID: ALA291780

Max Phase: Preclinical

Molecular Formula: C11H14N2O

Molecular Weight: 190.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(/C=C2\CN3CCC2C3)on1

Standard InChI:  InChI=1S/C11H14N2O/c1-8-4-11(14-12-8)5-10-7-13-3-2-9(10)6-13/h4-5,9H,2-3,6-7H2,1H3/b10-5+

Standard InChI Key:  LNIKTCCVSHMIFS-BJMVGYQFSA-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: 190.25

Molecular Weight (Monoisotopic): 190.1106

AlogP: 1.70

#Rotatable Bonds: 1

Polar Surface Area: 29.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.32

CX LogP: 0.60

CX LogD: 0.34

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.67

Np Likeness Score: -0.38

References

1. Olesen P, Swedberg M, Eskesen K, Judge M, Egebjerg J, Tnder J, Rasmussen T, Sheardown M, Rimvall K.  (1997)  Identification of novel (isoxazole)methylene-1-azabicyclic compounds with high affinity for the central nicotinic cholinergic receptor,  7  (15): [10.1016/S0960-894X(97)00347-8]

2. Tønder JE, Hansen JB, Begtrup M, Pettersson I, Rimvall K, Christensen B, Ehrbar U, Olesen PH..  (1999)  Improving the nicotinic pharmacophore with a series of (Isoxazole)methylene-1-azacyclic compounds: synthesis, structure-activity relationship, and molecular modeling.,  42  (24): [PMID:10585207] [10.1021/jm9910627]

Source

Source(1):

• Scientific Literature