trimethyl({20-[(trimethylazaniumyl)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)azanium diiodide

ID: ALA382243

Chembl Id: CHEMBL382243

PubChem CID: 44408895

Max Phase: Preclinical

Molecular Formula: C26H34I2N4

Molecular Weight: 402.59

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H34N4.2HI/c1-29(2,3)17-21-19-11-7-9-13-23(19)27-16-26-22(18-30(4,5)6)20-12-8-10-14-24(20)28(26)15-25(21)27;;/h7-14H,15-18H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  YUIBGCSVGUWIHQ-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: 402.59

Molecular Weight (Monoisotopic): 402.2772

AlogP: 4.42

#Rotatable Bonds: 4

Polar Surface Area: 9.86

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -4.51

CX LogD: -4.51

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -0.05

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