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ID: ALA4210895
Max Phase: Preclinical
Molecular Formula: C25H17N3O5S2
Molecular Weight: 503.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3Cc2ccc([N+](=O)[O-])cc2)SC1=S
Standard InChI: InChI=1S/C25H17N3O5S2/c29-23(30)14-27-24(31)22(35-25(27)34)12-16-7-10-21-19(11-16)18-3-1-2-4-20(18)26(21)13-15-5-8-17(9-6-15)28(32)33/h1-12H,13-14H2,(H,29,30)/b22-12-
Standard InChI Key: HHYQWBHIJNKKAM-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: 503.56 | Molecular Weight (Monoisotopic): 503.0610 | AlogP: 5.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.68 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.90 | CX Basic pKa: | CX LogP: 5.45 | CX LogD: 2.23 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.17 | Np Likeness Score: -1.44 |
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):