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ID: ALA3127830
Max Phase: Preclinical
Molecular Formula: C15H12N2O4S2
Molecular Weight: 348.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(C(=O)Nc3nccs3)sc(=O)c2c1OC
Standard InChI: InChI=1S/C15H12N2O4S2/c1-20-9-4-3-8-7-10(13(18)17-15-16-5-6-22-15)23-14(19)11(8)12(9)21-2/h3-7H,1-2H3,(H,16,17,18)
Standard InChI Key: GMSPEPQBWHELJH-UHFFFAOYSA-N
Associated Targets(Human)
CAKI-1 44928 Activities
OVCAR-3 48710 Activities
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Malme-3M 44254 Activities
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SNB-75 44215 Activities
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NCI-H322M 45589 Activities
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TK-10 45540 Activities
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ACHN 49357 Activities
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786-0 47912 Activities
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OVCAR-8 47708 Activities
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UACC-62 47335 Activities
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SF-295 48000 Activities
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NCI-H522 44358 Activities
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A549 127892 Activities
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MDA-MB-231 73002 Activities
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PC-3 62116 Activities
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M14 47487 Activities
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LOX IMVI 44321 Activities
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U-251 51189 Activities
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HCT-116 91556 Activities
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NCI-H460 60772 Activities
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NCI-H23 49055 Activities
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HOP-62 47048 Activities
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MOLT-4 49676 Activities
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MDA-MB-435 38290 Activities
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KM12 47707 Activities
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SR 39847 Activities
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CCRF-CEM 65223 Activities
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BT-549 31254 Activities
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NCI/ADR-RES 33767 Activities
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SK-MEL-5 47095 Activities
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SF-268 49410 Activities
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MCF7 126967 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: 348.41 | Molecular Weight (Monoisotopic): 348.0238 | AlogP: 2.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.52 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.80 | CX Basic pKa: | CX LogP: 2.59 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -1.26 |
References
| 1. Kaminskyy D, Kryshchyshyn A, Nektegayev I, Vasylenko O, Grellier P, Lesyk R.. (2014) Isothiocoumarin-3-carboxylic acid derivatives: synthesis, anticancer and antitrypanosomal activity evaluation., 75 [PMID:24530491] [10.1016/j.ejmech.2014.01.028] |
Source
Source(1):