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ID: ALA4214639
Max Phase: Preclinical
Molecular Formula: C26H17N3O3S2
Molecular Weight: 483.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(Cn2c3ccccc3c3cc(/C=C4\SC(=S)N(CC(=O)O)C4=O)ccc32)cc1
Standard InChI: InChI=1S/C26H17N3O3S2/c27-13-16-5-7-17(8-6-16)14-28-21-4-2-1-3-19(21)20-11-18(9-10-22(20)28)12-23-25(32)29(15-24(30)31)26(33)34-23/h1-12H,14-15H2,(H,30,31)/b23-12-
Standard InChI Key: PVCKEWPTNULPBW-FMCGGJTJSA-N
Associated Targets(Human)
HeLa (62764 Activities)
A549 (127892 Activities)
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HL-60 (67320 Activities)
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K562 (73714 Activities)
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TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
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Associated Targets(non-human)
Topoisomerase I (119 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: 483.57 | Molecular Weight (Monoisotopic): 483.0711 | AlogP: 5.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.33 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.90 | CX Basic pKa: | CX LogP: 5.36 | CX LogD: 2.15 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -1.47 |
References
| 1. Jiang H, Zhang WJ, Li PH, Wang J, Dong CZ, Zhang K, Chen HX, Du ZY.. (2018) Synthesis and biological evaluation of novel carbazole-rhodanine conjugates as topoisomerase II inhibitors., 28 (8): [PMID:29545100] [10.1016/j.bmcl.2018.03.017] |
Source
Source(1):