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

ID: ALA5316216

Max Phase: Preclinical

Molecular Formula: C13H14ClN3

Molecular Weight: 211.27

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

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

Molfile:

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.7295   -6.9301    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -5.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -5.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -4.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -4.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -5.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -5.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -5.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -5.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -5.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -4.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -3.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -6.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  5  6  1  0
  7  6  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17  5  1  0
 17  8  1  0
  5 18  1  1
  7 19  1  1
M  END

Associated Targets(Human)

CHRNB4 Tclin Neuronal acetylcholine receptor; alpha3/beta4 (2283 Activities)

Discover Target: CHRNB4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)

Discover Target: CHRNB2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Chrna4 Neuronal acetylcholine receptor; alpha4/beta2 (3557 Activities)

Discover Target: Chrna4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRNA1 Acetylcholine receptor (120 Activities)

Discover Target: CHRNA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Chrna7 Neuronal acetylcholine receptor protein alpha-7 subunit (3047 Activities)

Discover Target: Chrna7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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,

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

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source