ID: ALA58416

Max Phase: Preclinical

Molecular Formula: C12H16N2O

Molecular Weight: 204.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(/C=C2\CN3CCC2CC3)on1

Standard InChI:  InChI=1S/C12H16N2O/c1-9-6-12(15-13-9)7-11-8-14-4-2-10(11)3-5-14/h6-7,10H,2-5,8H2,1H3/b11-7+

Standard InChI Key:  WJMKWBQPBBUJHD-YRNVUSSQSA-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: 204.27

Molecular Weight (Monoisotopic): 204.1263

AlogP: 2.09

#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: 7.52

CX LogP: 0.97

CX LogD: 0.60

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.70

Np Likeness Score: -0.37

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. Choi KI, Cha JH, Cho YS, Pae AN, Jin C, Yook J, Cheon HG, Jeong D, Kong JY, Koh HY..  (1999)  Binding affinities of 3-(3-phenylisoxazol-5-yl)methylidene-1-azabicycles to acetylcholine receptors.,  9  (19): [PMID:10522693] [10.1016/s0960-894x(99)00477-1]

3. 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