4-nitro-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene hydrochloride

ID: ALA535600

Chembl Id: CHEMBL535600

PubChem CID: 9816191

Max Phase: Preclinical

Molecular Formula: C11H13ClN2O2

Molecular Weight: 204.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=[N+]([O-])c1ccc2c(c1)C1CNCC2C1

Standard InChI:  InChI=1S/C11H12N2O2.ClH/c14-13(15)9-1-2-10-7-3-8(6-12-5-7)11(10)4-9;/h1-2,4,7-8,12H,3,5-6H2;1H

Standard InChI Key:  MNUYETBHIOAUGE-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

Calculated Properties

Molecular Weight: 204.23

Molecular Weight (Monoisotopic): 204.0899

AlogP: 1.77

#Rotatable Bonds: 1

Polar Surface Area: 55.17

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.62

CX LogP: 1.62

CX LogD: -0.57

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.56

Np Likeness Score: -0.31

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]

Source

Source(1):

• Scientific Literature