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ID: ALA5190672
Max Phase: Preclinical
Molecular Formula: C22H14ClN3O6S2
Molecular Weight: 515.96
Associated Items:
Representations
Canonical SMILES: O=C1CC(N2C(=O)/C(=C/C(Cl)=C/c3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1c1ccc(O)cc1
Standard InChI: InChI=1S/C22H14ClN3O6S2/c23-13(9-12-1-3-15(4-2-12)26(31)32)10-18-21(30)25(22(33)34-18)17-11-19(28)24(20(17)29)14-5-7-16(27)8-6-14/h1-10,17,27H,11H2/b13-9-,18-10-
Standard InChI Key: AMAKZLJMYPUXMA-MVZMPPLNSA-N
Associated Targets(Human)
UO-31 46270 Activities
HCC 2998 41480 Activities
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LOX IMVI 44321 Activities
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RXF 393 41971 Activities
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KM12 47707 Activities
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CAKI-1 44928 Activities
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CCRF-CEM 65223 Activities
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HL-60 67320 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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RPMI-8226 44974 Activities
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SR 39847 Activities
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A549 127892 Activities
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EKVX 44102 Activities
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NCI-H226 44470 Activities
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NCI-H460 60772 Activities
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NCI-H522 44358 Activities
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COLO 205 50209 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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HT-29 80576 Activities
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SF-539 44845 Activities
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SNB-19 46794 Activities
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U-251 51189 Activities
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Malme-3M 44254 Activities
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M14 47487 Activities
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MDA-MB-435 38290 Activities
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SK-MEL-2 46422 Activities
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OVCAR-8 47708 Activities
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NCI/ADR-RES 33767 Activities
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SK-OV-3 52876 Activities
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786-0 47912 Activities
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ACHN 49357 Activities
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SN12C 47755 Activities
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TK-10 45540 Activities
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PC-3 62116 Activities
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DU-145 51482 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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Hs-578T 29457 Activities
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BT-549 31254 Activities
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MDA-MB-468 9477 Activities
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Jurkat 10389 Activities
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KB 3-1 1143 Activities
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HeLa 62764 Activities
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HaCaT 4069 Activities
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Lymphocyte 105 Activities
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Associated Targets(non-human)
Salmon testes DNA 254 Activities
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DNA 609 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 515.96 | Molecular Weight (Monoisotopic): 515.0013 | AlogP: 3.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.06 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.40 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.21 | Np Likeness Score: -1.09 |
References
| 1. Finiuk N, Kryshchyshyn-Dylevych A, Holota S, Klyuchivska O, Kozytskiy A, Karpenko O, Manko N, Ivasechko I, Stoika R, Lesyk R.. (2022) Novel hybrid pyrrolidinedione-thiazolidinones as potential anticancer agents: Synthesis and biological evaluation., 238 [PMID:35533562] [10.1016/j.ejmech.2022.114422] |
Source
Source(1):