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ID: ALA1968706
Max Phase: Preclinical
Molecular Formula: C19H16N2O2S
Molecular Weight: 336.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)c2sc(-c3cccnc3)nc2C)cc1
Standard InChI: InChI=1S/C19H16N2O2S/c1-13-18(24-19(21-13)15-4-3-11-20-12-15)17(22)10-7-14-5-8-16(23-2)9-6-14/h3-12H,1-2H3/b10-7+
Standard InChI Key: BSNZIAGYYHPTQB-JXMROGBWSA-N
Associated Targets(Human)
SN12C 47755 Activities
NCI-H23 49055 Activities
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UO-31 46270 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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Malme-3M 44254 Activities
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K562 73714 Activities
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A498 42825 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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OVCAR-5 45555 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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NCI-H522 44358 Activities
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KM12 47707 Activities
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RPMI-8226 44974 Activities
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NCI-H322M 45589 Activities
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LOX IMVI 44321 Activities
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KM-20L2 14967 Activities
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SK-MEL-2 46422 Activities
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A549 127892 Activities
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HCC 2998 41480 Activities
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SNB-75 44215 Activities
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HCT-15 51914 Activities
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SF-268 49410 Activities
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EKVX 44102 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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CAKI-1 44928 Activities
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UACC-62 47335 Activities
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SF-295 48000 Activities
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IGROV-1 47897 Activities
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RXF 631 11415 Activities
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786-0 47912 Activities
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UACC-257 46019 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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NCI-H226 44470 Activities
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HT-29 80576 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)
Talaromyces marneffei 1157 Activities
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Geotrichum candidum 421 Activities
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Candida albicans 78123 Activities
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Aspergillus clavatus 1299 Activities
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Aspergillus fumigatus 16427 Activities
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Pseudomonas aeruginosa 123386 Activities
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Shigella flexneri 1836 Activities
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Klebsiella pneumoniae 43867 Activities
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Proteus vulgaris 5823 Activities
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Neisseria gonorrhoeae 1461 Activities
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Enterococcus faecalis 29875 Activities
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Bacillus subtilis 32866 Activities
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Streptococcus pyogenes 16140 Activities
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Staphylococcus epidermidis 22802 Activities
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Staphylococcus aureus 210822 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 |
|---|
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: 336.42 | Molecular Weight (Monoisotopic): 336.0932 | AlogP: 4.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.98 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: -1.25 |
References
| 1. PubChem BioAssay data set, |
| 2. Bondock S, Naser T, Ammar YA.. (2013) Synthesis of some new 2-(3-pyridyl)-4,5-disubstituted thiazoles as potent antimicrobial agents., 62 [PMID:23357308] [10.1016/j.ejmech.2012.12.050] |
Source
Source(2):