| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4788331
Max Phase: Preclinical
Molecular Formula: C37H20F3N7O6
Molecular Weight: 715.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(-c2c3nc(c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4F)c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4F)c4ccc2[nH]4)C=C3)c(F)c1
Standard InChI: InChI=1S/C37H20F3N7O6/c38-24-15-18(45(48)49)1-4-21(24)35-29-9-7-27(41-29)28-8-10-30(42-28)36(22-5-2-19(46(50)51)16-25(22)39)32-12-14-34(44-32)37(33-13-11-31(35)43-33)23-6-3-20(47(52)53)17-26(23)40/h1-17,41,43-44H/b28-27-,35-29-,35-31-,36-30-,36-32-,37-33-,37-34-
Standard InChI Key: JICWSYLEGUIOLB-BXDIYPIMSA-N
Associated Targets(Human)
ARPE-19 321 Activities
MRC5 9203 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
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: 13.23 | CX Basic pKa: 4.19 | CX LogP: 9.41 | CX LogD: 9.41 |
| Aromatic Rings: 7 | Heavy Atoms: 53 | QED Weighted: 0.11 | Np Likeness Score: -0.32 |
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):