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ID: ALA4211169
Max Phase: Preclinical
Molecular Formula: C25H16F2N2O3S2
Molecular Weight: 494.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3Cc2ccc(F)c(F)c2)SC1=S
Standard InChI: InChI=1S/C25H16F2N2O3S2/c26-18-7-5-15(10-19(18)27)12-28-20-4-2-1-3-16(20)17-9-14(6-8-21(17)28)11-22-24(32)29(13-23(30)31)25(33)34-22/h1-11H,12-13H2,(H,30,31)/b22-11-
Standard InChI Key: JUFFTTMBAOBCMA-JJFYIABZSA-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: 494.54 | Molecular Weight (Monoisotopic): 494.0570 | AlogP: 5.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.54 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.90 | CX Basic pKa: | CX LogP: 5.79 | CX LogD: 2.58 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -1.67 |
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):