10-Aza-tricyclo[6.3.1.0*2,7*]dodeca-2(7),3,5-triene

ID: ALA192387

Chembl Id: CHEMBL192387

Cas Number: 69718-72-5

PubChem CID: 10198058

Max Phase: Preclinical

Molecular Formula: C11H13N

Molecular Weight: 159.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)C1CNCC2C1

Standard InChI:  InChI=1S/C11H13N/c1-2-4-11-9-5-8(6-12-7-9)10(11)3-1/h1-4,8-9,12H,5-7H2

Standard InChI Key:  COMHUAMOJSTCMM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA192387

   1,5-Methano-1H-3-benzazepine, 2,3,4,5-tetrahydro-

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

Calculated Properties

Molecular Weight: 159.23

Molecular Weight (Monoisotopic): 159.1048

AlogP: 1.86

#Rotatable Bonds: ┄

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.94

CX LogP: 1.68

CX LogD: -0.78

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.61

Np Likeness Score: 0.28

References

1. Coe JW, Brooks PR, Vetelino MG, Wirtz MC, Arnold EP, Huang J, Sands SB, Davis TI, Lebel LA, Fox CB, Shrikhande A, Heym JH, Schaeffer E, Rollema H, Lu Y, Mansbach RS, Chambers LK, Rovetti CC, Schulz DW, Tingley FD, O'Neill BT..  (2005)  Varenicline: an alpha4beta2 nicotinic receptor partial agonist for smoking cessation.,  48  (10): [PMID:15887955] [10.1021/jm050069n]

2. Coe JW, Brooks PR, Wirtz MC, Bashore CG, Bianco KE, Vetelino MG, Arnold EP, Lebel LA, Fox CB, Tingley FD, Schulz DW, Davis TI, Sands SB, Mansbach RS, Rollema H, O'Neill BT..  (2005)  3,5-Bicyclic aryl piperidines: a novel class of alpha4beta2 neuronal nicotinic receptor partial agonists for smoking cessation.,  15  (22): [PMID:16171993] [10.1016/j.bmcl.2005.08.035]

Source

Source(1):

• Scientific Literature