[(20-{[dimethyl(prop-2-en-1-yl)azaniumyl]methyl}-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-1(20),4,6,8,10,14(19),15,17-octaen-10-yl)methyl]dimethylprop-2-en-1-ylazanium dibromide

ID: ALA206666

Chembl Id: CHEMBL206666

PubChem CID: 44408940

Max Phase: Preclinical

Molecular Formula: C30H38Br2N4

Molecular Weight: 454.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CC[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)CC=C)c3ccccc3n1C2.[Br-].[Br-]

Standard InChI:  InChI=1S/C30H38N4.2BrH/c1-7-17-33(3,4)21-25-23-13-9-11-15-27(23)31-20-30-26(22-34(5,6)18-8-2)24-14-10-12-16-28(24)32(30)19-29(25)31;;/h7-16H,1-2,17-22H2,3-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  OSQNMWDGHFIAOM-UHFFFAOYSA-L

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: 454.66

Molecular Weight (Monoisotopic): 454.3086

AlogP: 5.53

#Rotatable Bonds: 8

Polar Surface Area: 9.86

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -3.05

CX LogD: -3.05

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: -0.04

References

1. Zlotos DP, Tränkle C, Abdelrahman A, Gündisch D, Radacki K, Braunschweig H, Mohr K..  (2006)  6H,13H-Pyrazino[1,2-a;4,5-a']diindole analogs: probing the pharmacophore for allosteric ligands of muscarinic M2 receptors.,  16  (6): [PMID:16387499] [10.1016/j.bmcl.2005.12.030]

2. Jensen AA, Zlotos DP, Liljefors T..  (2007)  Pharmacological characteristics and binding modes of caracurine V analogues and related compounds at the neuronal alpha7 nicotinic acetylcholine receptor.,  50  (19): [PMID:17722904] [10.1021/jm070574f]

Source

Source(1):

• Scientific Literature