5,15-Bis(3'-fluoro-5'-nitrophenyl)-10-(5'-fluoro-2'-nitrophenyl)corrole

ID: ALA4776183

PubChem CID: 162643568

Max Phase: Preclinical

Molecular Formula: C37H20F3N7O6

Molecular Weight: 715.60

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

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

Molfile:

 
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M  CHG  6  42   1  44  -1  45   1  47  -1  48   1  50  -1
M  END

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

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

Calculated 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]

5,15-Bis(3'-fluoro-5'-nitrophenyl)-10-(5'-fluoro-2'-nitrophenyl)corrole

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source