3,3'-(2-methyl-5-nitropyrimidine-4,6-diyl)bis(3,6,9,12-tetraazadispiro[5.2.59.26]hexadecane-6,9-diium) Tetrachloride Hexahydrate

ID: ALA5220957

Chembl Id: CHEMBL5220957

PubChem CID: 168299353

Max Phase: Preclinical

Molecular Formula: C29H66Cl4N11O8+

Molecular Weight: 587.82

Names and Identifiers

Canonical SMILES:  Cc1nc(N2CC[N+]3(CC2)CC[N+]2(CCNCC2)CC3)c([N+](=O)[O-])c(N2CC[N+]3(CC2)CC[N+]2(CCNCC2)CC3)n1.Cl.O.O.O.O.O.O.[Cl-].[Cl-].[Cl-]

Standard InChI:  InChI=1S/C29H53N11O2.4ClH.6H2O/c1-26-32-28(34-6-14-39(15-7-34)22-18-37(19-23-39)10-2-30-3-11-37)27(36(41)42)29(33-26)35-8-16-40(17-9-35)24-20-38(21-25-40)12-4-31-5-13-38;;;;;;;;;;/h30-31H,2-25H2,1H3;4*1H;6*1H2/q+4;;;;;;;;;;/p-3

Standard InChI Key:  OCWOGLALYATAHX-UHFFFAOYSA-K

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: 587.82

Molecular Weight (Monoisotopic): 587.4362

AlogP: -1.17

#Rotatable Bonds: 3

Polar Surface Area: 99.46

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.13

CX LogP: -16.85

CX LogD: -16.87

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: -0.45

References

1. Egorova A, Bogner E, Novoselova E, Zorn KM, Ekins S, Makarov V..  (2021)  Dispirotripiperazine-core compounds, their biological activity with a focus on broad antiviral property, and perspectives in drug design (mini-review).,  211  [PMID:33218683] [10.1016/j.ejmech.2020.113014]

Source

Source(1):

• Scientific Literature