ID: ALA4795376

Max Phase: Preclinical

Molecular Formula: C37H20Cl3N7O6

Molecular Weight: 764.97

Molecule Type: Unknown

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(Cl)cc1-c1c2nc(c3ccc([nH]3)c(-c3cc(Cl)ccc3[N+](=O)[O-])c3ccc([nH]3)c(-c3cc(Cl)ccc3[N+](=O)[O-])c3ccc1[nH]3)C=C2

Standard InChI:  InChI=1S/C37H20Cl3N7O6/c38-18-1-12-32(45(48)49)21(15-18)35-26-6-4-24(41-26)25-5-7-27(42-25)36(22-16-19(39)2-13-33(22)46(50)51)29-9-11-31(44-29)37(30-10-8-28(35)43-30)23-17-20(40)3-14-34(23)47(52)53/h1-17,41,43-44H/b25-24-,35-26-,35-28-,36-27-,36-29-,37-30-,37-31-

Standard InChI Key:  ZVCMGHYSKYHFIP-VJCWWXEVSA-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: 764.97

Molecular Weight (Monoisotopic): 763.0541

AlogP: 11.38

#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: 13.02

CX Basic pKa: 4.17

CX LogP: 10.79

CX LogD: 10.79

Aromatic Rings: 7

Heavy Atoms: 53

QED Weighted: 0.11

Np Likeness Score: -0.28

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