ID: ALA4776183

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)ccc4[N+](=O)[O-])c4ccc2[nH]4)C=C3)c1

Standard InChI:  InChI=1S/C37H20F3N7O6/c38-20-1-10-34(47(52)53)25(17-20)37-32-8-6-30(43-32)35(18-11-21(39)15-23(13-18)45(48)49)28-4-2-26(41-28)27-3-5-29(42-27)36(31-7-9-33(37)44-31)19-12-22(40)16-24(14-19)46(50)51/h1-17,41,43-44H/b27-26-,35-28-,35-30-,36-29-,36-31-,37-32-,37-33-

Standard InChI Key:  BTHHBWDROZWUPK-NSWVCFRGSA-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: 13.43

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: -0.46

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