5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2(11),3,5,7,9-pentaene dihydrochloride

ID: ALA5316216

Chembl Id: CHEMBL5316216

Max Phase: Preclinical

Molecular Formula: C13H14ClN3

Molecular Weight: 211.27

Names and Identifiers

Canonical SMILES:  Cl.c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1

Standard InChI:  InChI=1S/C13H13N3.ClH/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;/h1-2,4-5,8-9,14H,3,6-7H2;1H/t8-,9+;

Standard InChI Key:  ZUCZFANFKYSVKF-UFIFRZAQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 211.27

Molecular Weight (Monoisotopic): 211.1109

AlogP: 1.80

#Rotatable Bonds: ┄

Polar Surface Area: 37.81

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.73

CX LogP: 1.01

CX LogD: -1.27

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.72

Np Likeness Score: 0.25

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. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays