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ID: ALA2377016
Max Phase: Preclinical
Molecular Formula: C16H19N5O5S2
Molecular Weight: 425.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1C(=O)N=C2SC(S(N)(=O)=O)=NN2C1c1ccc(N(C)C)cc1
Standard InChI: InChI=1S/C16H19N5O5S2/c1-4-26-14(23)11-12(9-5-7-10(8-6-9)20(2)3)21-15(18-13(11)22)27-16(19-21)28(17,24)25/h5-8,11-12H,4H2,1-3H3,(H2,17,24,25)
Standard InChI Key: XOBPXDZABIIMIV-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-468 9477 Activities
T47D 39041 Activities
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BT-549 31254 Activities
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Hs-578T 29457 Activities
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MDA-MB-231 73002 Activities
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MCF7 126967 Activities
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DU-145 51482 Activities
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PC-3 62116 Activities
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UO-31 46270 Activities
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TK-10 45540 Activities
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SN12C 47755 Activities
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RXF 393 41971 Activities
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CAKI-1 44928 Activities
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ACHN 49357 Activities
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A498 42825 Activities
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786-0 47912 Activities
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SK-OV-3 52876 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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OVCAR-4 44535 Activities
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OVCAR-3 48710 Activities
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IGROV-1 47897 Activities
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UACC-62 47335 Activities
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UACC-257 46019 Activities
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SK-MEL-5 47095 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-2 46422 Activities
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MDA-MB-435 38290 Activities
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M14 47487 Activities
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Malme-3M 44254 Activities
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LOX IMVI 44321 Activities
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SNB-75 44215 Activities
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SNB-19 46794 Activities
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SF-539 44845 Activities
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SF-295 48000 Activities
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SF-268 49410 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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HT-29 80576 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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COLO 205 50209 Activities
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NCI-H522 44358 Activities
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NCI-H460 60772 Activities
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NCI-H23 49055 Activities
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NCI-H226 44470 Activities
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HOP-92 41141 Activities
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HOP-62 47048 Activities
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A549 127892 Activities
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SR 39847 Activities
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RPMI-8226 44974 Activities
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MOLT-4 49676 Activities
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K562 73714 Activities
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HL-60(TB) 4309 Activities
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CCRF-CEM 65223 Activities
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Associated Targets(non-human)
Artemia salina 1320 Activities
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Chromobacterium violaceum 349 Activities
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Aspergillus flavus 8875 Activities
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Aspergillus fumigatus 16427 Activities
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Candida albicans 78123 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus cereus 7522 Activities
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Escherichia coli 133304 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: 425.49 | Molecular Weight (Monoisotopic): 425.0828 | AlogP: 0.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 134.73 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.05 | CX Basic pKa: 4.82 | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.16 |
References
| 1. El-Gohary NS, Shaaban MI.. (2013) Synthesis, antimicrobial, antiquorum-sensing, antitumor and cytotoxic activities of new series of fused [1,3,4]thiadiazoles., 63 [PMID:23474904] [10.1016/j.ejmech.2013.02.010] |
Source
Source(1):