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ID: ALA152430
Max Phase: Preclinical
Molecular Formula: C27H24N4
Molecular Weight: 404.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1
Standard InChI: InChI=1S/C27H24N4/c1-19(2)28-24-18-27-25(17-23(24)29-20-11-5-3-6-12-20)30-22-15-9-10-16-26(22)31(27)21-13-7-4-8-14-21/h3-19,29H,1-2H3/b28-24+
Standard InChI Key: SJEQTHLHNYYKDS-ZZIIXHQDSA-N
Associated Targets(Human)
Huh-7 (12904 Activities)
Associated Targets(non-human)
Mycolicibacterium smegmatis (8003 Activities)
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Lyssavirus rabies (44 Activities)
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SARS-CoV-2 (38078 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 404.52 | Molecular Weight (Monoisotopic): 404.2001 | AlogP: 6.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.21 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.39 | CX LogP: 6.10 | CX LogD: 5.80 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -0.72 |
References
| 1. O'Sullivan JF, Conalty ML, Morrison NE.. (1988) Clofazimine analogues active against a clofazimine-resistant organism., 31 (3): [PMID:3279207] [10.1021/jm00398a013] |
| 2. Zhang X, Shi Y, Guo Z, Zhao X, Wu J, Cao S, Liu Y, Li Y, Huang W, Wang Y, Liu Q, Li Y, Song D.. (2022) Clofazimine derivatives as potent broad-spectrum antiviral agents with dual-target mechanism., 234 [PMID:35279610] [10.1016/j.ejmech.2022.114209] |
Source
Source(1):