ID: ALA4787647

Max Phase: Preclinical

Molecular Formula: C37H22FN7O6

Molecular Weight: 679.62

Molecule Type: Unknown

Representations

Canonical SMILES:  O=[N+]([O-])c1cccc(-c2c3nc(c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4ccc(F)c([N+](=O)[O-])c4)c4ccc2[nH]4)C=C3)c1

Standard InChI:  InChI=1S/C37H22FN7O6/c38-25-8-7-22(19-34(25)45(50)51)37-32-15-13-30(41-32)35(20-3-1-5-23(17-20)43(46)47)28-11-9-26(39-28)27-10-12-29(40-27)36(31-14-16-33(37)42-31)21-4-2-6-24(18-21)44(48)49/h1-19,39,41-42H/b27-26-,35-28-,35-30-,36-29-,36-31-,37-32-,37-33-

Standard InChI Key:  DGNHMZOUVLPTGH-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: 679.62

Molecular Weight (Monoisotopic): 679.1616

AlogP: 9.56

#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: 13.57

CX Basic pKa: 4.21

CX LogP: 9.12

CX LogD: 9.12

Aromatic Rings: 7

Heavy Atoms: 51

QED Weighted: 0.12

Np Likeness Score: -0.51

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