ID: ALA4783478

Max Phase: Preclinical

Molecular Formula: C37H20F3N7O6

Molecular Weight: 715.60

Molecule Type: Unknown

Representations

Canonical SMILES:  O=[N+]([O-])c1cc(F)cc(-c2c3nc(c4ccc([nH]4)c(-c4cc(F)cc([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4cc(F)cc([N+](=O)[O-])c4)c4ccc2[nH]4)C=C3)c1

Standard InChI:  InChI=1S/C37H20F3N7O6/c38-21-9-18(12-24(15-21)45(48)49)35-29-3-1-27(41-29)28-2-4-30(42-28)36(19-10-22(39)16-25(13-19)46(50)51)32-6-8-34(44-32)37(33-7-5-31(35)43-33)20-11-23(40)17-26(14-20)47(52)53/h1-17,41,43-44H/b28-27-,35-29-,35-31-,36-30-,36-32-,37-33-,37-34-

Standard InChI Key:  ALDWCRZEYMLYEK-BXDIYPIMSA-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: 715.60

Molecular Weight (Monoisotopic): 715.1427

AlogP: 9.84

#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: 13.55

CX Basic pKa: 4.21

CX LogP: 9.41

CX LogD: 9.41

Aromatic Rings: 7

Heavy Atoms: 53

QED Weighted: 0.11

Np Likeness Score: -0.30

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