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ID: ALA4206525
Max Phase: Preclinical
Molecular Formula: C25H17FN2O3S2
Molecular Weight: 476.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3Cc2ccc(F)cc2)SC1=S
Standard InChI: InChI=1S/C25H17FN2O3S2/c26-17-8-5-15(6-9-17)13-27-20-4-2-1-3-18(20)19-11-16(7-10-21(19)27)12-22-24(31)28(14-23(29)30)25(32)33-22/h1-12H,13-14H2,(H,29,30)/b22-12-
Standard InChI Key: WKQYCEFNIOUFEI-UUYOSTAYSA-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: 476.55 | Molecular Weight (Monoisotopic): 476.0665 | AlogP: 5.27 | #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: 5.65 | CX LogD: 2.44 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -1.46 |
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):