ID: ALA4777199

Max Phase: Preclinical

Molecular Formula: C37H20F3N7O6

Molecular Weight: 715.60

Molecule Type: Unknown

Representations

Canonical SMILES:  O=[N+]([O-])c1cccc(-c2c3nc(c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4F)c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4F)c4ccc2[nH]4)C=C3)c1F

Standard InChI:  InChI=1S/C37H20F3N7O6/c38-35-18(4-1-7-29(35)45(48)49)32-23-12-10-21(41-23)22-11-13-24(42-22)33(19-5-2-8-30(36(19)39)46(50)51)26-15-17-28(44-26)34(27-16-14-25(32)43-27)20-6-3-9-31(37(20)40)47(52)53/h1-17,41,43-44H/b22-21-,32-23-,32-25-,33-24-,33-26-,34-27-,34-28-

Standard InChI Key:  MGTRUKHLHSZOPB-BKFGIQNASA-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: 13.31

CX Basic pKa: 4.19

CX LogP: 9.41

CX LogD: 9.41

Aromatic Rings: 7

Heavy Atoms: 53

QED Weighted: 0.11

Np Likeness Score: -0.26

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