ID: ALA5221073

Max Phase: Preclinical

Molecular Formula: C33H62Br4N11O2+

Molecular Weight: 643.93

Representations

Canonical SMILES:  Br.Cc1nc(N2CCC[N+]3(CC2)CC[N+]2(CCCNCC2)CC3)c([N+](=O)[O-])c(N2CCC[N+]3(CC2)CC[N+]2(CCCNCC2)CC3)n1.[Br-].[Br-].[Br-]

Standard InChI:  InChI=1S/C33H61N11O2.4BrH/c1-30-36-32(38-10-4-16-43(20-12-38)26-22-41(23-27-43)14-2-6-34-8-18-41)31(40(45)46)33(37-30)39-11-5-17-44(21-13-39)28-24-42(25-29-44)15-3-7-35-9-19-42;;;;/h34-35H,2-29H2,1H3;4*1H/q+4;;;;/p-3

Standard InChI Key:  ABUWLVDVFRHSGQ-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

Properties

Molecular Weight: 643.93

Molecular Weight (Monoisotopic): 643.4988

AlogP: 0.39

#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: 8.02

CX LogP: -16.55

CX LogD: -17.54

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.28

Np Likeness Score: -0.43

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