7,7'-(3,6,9,12-tetraazadispiro[5.2.59.26]hexadecane-6,9-diium-3,12-diyl)bis([1,2,5]oxadiazolo[3,4-d]pyrimidine 1-oxide) Dichloride

ID: ALA5218828

Chembl Id: CHEMBL5218828

PubChem CID: 168297977

Max Phase: Preclinical

Molecular Formula: C20H28Cl2N12O4+2

Molecular Weight: 498.51

Names and Identifiers

Canonical SMILES:  Cl.Cl.[O-][n+]1onc2ncnc(N3CC[N+]4(CC3)CC[N+]3(CCN(c5ncnc6no[n+]([O-])c56)CC3)CC4)c21

Standard InChI:  InChI=1S/C20H26N12O4.2ClH/c33-29-15-17(25-35-29)21-13-23-19(15)27-1-5-31(6-2-27)9-11-32(12-10-31)7-3-28(4-8-32)20-16-18(22-14-24-20)26-36-30(16)34;;/h13-14H,1-12H2;2*1H/q+2;;

Standard InChI Key:  ZCKQSJGEEBFVIO-UHFFFAOYSA-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: 498.51

Molecular Weight (Monoisotopic): 498.2189

AlogP: -2.20

#Rotatable Bonds: 2

Polar Surface Area: 163.98

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -10.81

CX LogD: -10.81

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -0.36

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