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ID: ALA3122055
Max Phase: Preclinical
Molecular Formula: C17H16N4S
Molecular Weight: 308.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2csc3nc(-n4nc(C)cc4C)cn23)cc1
Standard InChI: InChI=1S/C17H16N4S/c1-11-4-6-14(7-5-11)15-10-22-17-18-16(9-20(15)17)21-13(3)8-12(2)19-21/h4-10H,1-3H3
Standard InChI Key: LIRUDRKRCKRRBZ-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H322M 45589 Activities
NCI-H23 49055 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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MDA-MB-468 9477 Activities
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T47D 39041 Activities
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BT-549 31254 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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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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OVCAR-8 47708 Activities
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IGROV-1 47897 Activities
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UACC-62 47335 Activities
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SK-MEL-5 47095 Activities
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SK-MEL-28 48833 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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U-251 51189 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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HCC 2998 41480 Activities
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COLO 205 50209 Activities
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NCI-H460 60772 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: 308.41 | Molecular Weight (Monoisotopic): 308.1096 | AlogP: 4.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.12 | 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: 2.68 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.56 | Np Likeness Score: -2.30 |
References
| 1. Ali AR, El-Bendary ER, Ghaly MA, Shehata IA.. (2014) Synthesis, in vitro anticancer evaluation and in silico studies of novel imidazo[2,1-b]thiazole derivatives bearing pyrazole moieties., 75 [PMID:24576591] [10.1016/j.ejmech.2013.12.010] |
Source
Source(1):