ID: ALA4755680

Max Phase: Preclinical

Molecular Formula: C37H24N6O4

Molecular Weight: 616.64

Molecule Type: Unknown

Representations

Canonical SMILES:  O=[N+]([O-])c1cccc(-c2c3nc(c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4ccccc4)c4ccc2[nH]4)C=C3)c1

Standard InChI:  InChI=1S/C37H24N6O4/c44-42(45)25-10-4-8-23(20-25)36-31-14-12-27(38-31)28-13-15-32(39-28)37(24-9-5-11-26(21-24)43(46)47)34-19-17-30(41-34)35(22-6-2-1-3-7-22)29-16-18-33(36)40-29/h1-21,38,40-41H/b28-27-,35-29-,35-30-,36-31-,36-33-,37-32-,37-34-

Standard InChI Key:  ITTKFLXGWJKSNI-XBKMFQAYSA-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: 616.64

Molecular Weight (Monoisotopic): 616.1859

AlogP: 9.51

#Rotatable Bonds: 5

Polar Surface Area: 146.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.58

CX Basic pKa: 4.21

CX LogP: 9.04

CX LogD: 9.04

Aromatic Rings: 7

Heavy Atoms: 47

QED Weighted: 0.13

Np Likeness Score: -0.27

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