ID: ALA4759313

Max Phase: Preclinical

Molecular Formula: C37H17Br3F3N7O6

Molecular Weight: 952.29

Molecule Type: Unknown

Representations

Canonical SMILES:  O=[N+]([O-])c1cc(-c2c3nc(c4ccc([nH]4)c(-c4cc([N+](=O)[O-])c(Br)cc4F)c4ccc([nH]4)c(-c4cc([N+](=O)[O-])c(Br)cc4F)c4ccc2[nH]4)C=C3)c(F)cc1Br

Standard InChI:  InChI=1S/C37H17Br3F3N7O6/c38-18-12-21(41)15(9-32(18)48(51)52)35-26-3-1-24(44-26)25-2-4-27(45-25)36(16-10-33(49(53)54)19(39)13-22(16)42)29-6-8-31(47-29)37(30-7-5-28(35)46-30)17-11-34(50(55)56)20(40)14-23(17)43/h1-14,44,46-47H/b25-24-,35-26-,35-28-,36-27-,36-29-,37-30-,37-31-

Standard InChI Key:  WLXZCXVHSCJERJ-VJCWWXEVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 952.29

Molecular Weight (Monoisotopic): 948.8743

AlogP: 12.13

#Rotatable Bonds: 6

Polar Surface Area: 189.68

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.29

CX Basic pKa: 4.19

CX LogP: 11.71

CX LogD: 11.71

Aromatic Rings: 7

Heavy Atoms: 56

QED Weighted: 0.11

Np Likeness Score: -0.29

References

1. Bucher, Leo, Kappler-Gratias, Sandrine, Desbois, Nicolas, Bystricky, Kerstin, Gallardo, Franck, Gros, Claude P..  (2020)  A3- and A2B-nitrocorroles: synthesis and antiviral activity evaluation against human cytomegalovirus infection,  11  (7): [PMID:33479674] [10.1039/d0md00034e]

Source

Source(1):

• Scientific Literature