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ID: ALA109893
Max Phase: Preclinical
Molecular Formula: C15H15N3OS
Molecular Weight: 285.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\N=C(\N)S)c1ccc(Oc2ccccc2)cc1
Standard InChI: InChI=1S/C15H15N3OS/c1-11(17-18-15(16)20)12-7-9-14(10-8-12)19-13-5-3-2-4-6-13/h2-10H,1H3,(H3,16,18,20)/b17-11+
Standard InChI Key: WHIVBHRWDXJLBI-GZTJUZNOSA-N
Associated Targets(Human)
SN12C 47755 Activities
ACHN 49357 Activities
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NCI-H23 49055 Activities
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HOP-92 41141 Activities
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HL-60 67320 Activities
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SF-539 44845 Activities
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SK-MEL-5 47095 Activities
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A498 42825 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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SNB-19 46794 Activities
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DMS-273 14108 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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M19-MEL 15326 Activities
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M14 47487 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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OVCAR-4 44535 Activities
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LOX IMVI 44321 Activities
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A549 127892 Activities
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KM-20L2 14967 Activities
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SNB-75 44215 Activities
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HCC 2998 41480 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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EKVX 44102 Activities
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LXFL 529 14112 Activities
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DMS-114 15429 Activities
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SK-OV-3 52876 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 Activities
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IGROV-1 47897 Activities
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SF-295 48000 Activities
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RXF 631 11415 Activities
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786-0 47912 Activities
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SNB-78 14240 Activities
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CCRF-CEM 65223 Activities
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DLD-1 17511 Activities
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SK-MEL-28 48833 Activities
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RXF 393 41971 Activities
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COLO 205 50209 Activities
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HOP-18 11577 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Rhodesain 1463 Activities
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Trypanosoma brucei rhodesiense 7991 Activities
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Trypanosoma brucei 78846 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: 285.37 | Molecular Weight (Monoisotopic): 285.0936 | AlogP: 3.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.97 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.67 | CX Basic pKa: 3.63 | CX LogP: 3.11 | CX LogD: 2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.39 | Np Likeness Score: -0.72 |
References
| 1. Greenbaum DC, Mackey Z, Hansell E, Doyle P, Gut J, Caffrey CR, Lehrman J, Rosenthal PJ, McKerrow JH, Chibale K.. (2004) Synthesis and structure-activity relationships of parasiticidal thiosemicarbazone cysteine protease inhibitors against Plasmodium falciparum, Trypanosoma brucei, and Trypanosoma cruzi., 47 (12): [PMID:15163200] [10.1021/jm030549j] |
| 2. PubChem BioAssay data set, |
| 3. Ettari R, Tamborini L, Angelo IC, Micale N, Pinto A, De Micheli C, Conti P.. (2013) Inhibition of rhodesain as a novel therapeutic modality for human African trypanosomiasis., 56 (14): [PMID:23611656] [10.1021/jm301424d] |
Source
Source(2):