5,10,15-Tris(5'-chloro-2'-nitrophenyl)corrole

ID: ALA4795376

PubChem CID: 162674119

Max Phase: Preclinical

Molecular Formula: C37H20Cl3N7O6

Molecular Weight: 764.97

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-])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

Molfile:

 
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M  CHG  6  36   1  38  -1  39   1  41  -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: 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]

5,10,15-Tris(5'-chloro-2'-nitrophenyl)corrole

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source