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ID: ALA1457723
Max Phase: Preclinical
Molecular Formula: C13H14N2O2S
Molecular Weight: 262.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\N=C(SC)N(C)C2=O)cc1
Standard InChI: InChI=1S/C13H14N2O2S/c1-15-12(16)11(14-13(15)18-3)8-9-4-6-10(17-2)7-5-9/h4-8H,1-3H3/b11-8-
Standard InChI Key: CMNJPCSSBYHLND-FLIBITNWSA-N
Associated Targets(Human)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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SN12C (47755 Activities)
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ACHN (49357 Activities)
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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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DU-145 (51482 Activities)
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SK-MEL-5 (47095 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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HOP-62 (47048 Activities)
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NCI/ADR-RES (33767 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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SNB-19 (46794 Activities)
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MDA-MB-231 (73002 Activities)
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SR (39847 Activities)
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TK-10 (45540 Activities)
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SW-620 (52400 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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BT-549 (31254 Activities)
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SK-MEL-2 (46422 Activities)
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A549 (127892 Activities)
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SNB-75 (44215 Activities)
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HCT-15 (51914 Activities)
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HCT-116 (91556 Activities)
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SF-268 (49410 Activities)
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MCF7 (126967 Activities)
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PC-3 (62116 Activities)
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SK-OV-3 (52876 Activities)
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NCI-H460 (60772 Activities)
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T47D (39041 Activities)
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UACC-62 (47335 Activities)
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MDA-MB-435 (38290 Activities)
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IGROV-1 (47897 Activities)
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Hs-578T (29457 Activities)
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786-0 (47912 Activities)
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UACC-257 (46019 Activities)
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CCRF-CEM (65223 Activities)
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HT-29 (80576 Activities)
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NCI-H226 (44470 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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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
PYK Pyruvate kinase (6726 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 Activities)
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Luciferin 4-monooxygenase (66902 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: 262.33 | Molecular Weight (Monoisotopic): 262.0776 | AlogP: 2.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: -0.88 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):