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ID: ALA3356484
Max Phase: Preclinical
Molecular Formula: C26H30N2O5S
Molecular Weight: 392.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCO/N=C(\c1ccc(SC)cc1)c1cccc2ccccc12.O=C(O)C(=O)O
Standard InChI: InChI=1S/C24H28N2OS.C2H2O4/c1-4-26(5-2)17-18-27-25-24(20-13-15-21(28-3)16-14-20)23-12-8-10-19-9-6-7-11-22(19)23;3-1(4)2(5)6/h6-16H,4-5,17-18H2,1-3H3;(H,3,4)(H,5,6)/b25-24+;
Standard InChI Key: YKYICHRRQLZBCC-QREUMGABSA-N
Associated Targets(Human)
MCF7 126967 Activities
MDA-MB-231 73002 Activities
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Ishikawa 877 Activities
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HeLa 62764 Activities
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SW-620 52400 Activities
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HEK293 82097 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Mitogen-activated protein kinase; ERK1/ERK2 651 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Signal transducer and activator of transcription 3 3313 Activities
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Signal transducer and activator of transcription 1-alpha/beta 808 Activities
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ETS domain protein Elk-1 6 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Plasminogen activator inhibitor-1 498 Activities
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Focal adhesion kinase 1 4730 Activities
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Insulin receptor 5558 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Transforming growth factor beta-1 34 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Stem cell growth factor receptor 10667 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Phosphodiesterase 1A 251 Activities
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Phosphodiesterase 2A 1799 Activities
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Phosphodiesterase 3 1749 Activities
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Phosphodiesterase 4 3344 Activities
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Phosphodiesterase 6 167 Activities
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Phosphodiesterase 7A 1104 Activities
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Phosphodiesterase 8A 260 Activities
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Phosphodiesterase 9A 1131 Activities
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Phosphodiesterase 10A 5542 Activities
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Phosphodiesterase 11A 449 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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Mus musculus 284745 Activities
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Phosphodiesterase 5A 190 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: 392.57 | Molecular Weight (Monoisotopic): 392.1922 | AlogP: 5.67 | #Rotatable Bonds: 9 |
| Polar Surface Area: 24.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.38 | CX LogP: 6.17 | CX LogD: 5.15 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.20 | Np Likeness Score: -1.04 |
References
| 1. Chakravarti B, Akhtar T, Rai B, Yadav M, Akhtar Siddiqui J, Dhar Dwivedi SK, Thakur R, Singh AK, Singh AK, Kumar H, Khan K, Pal S, Rath SK, Lal J, Konwar R, Trivedi AK, Datta D, Mishra DP, Godbole MM, Sanyal S, Chattopadhyay N, Kumar A.. (2014) Thioaryl naphthylmethanone oxime ether analogs as novel anticancer agents., 57 (19): [PMID:25198997] [10.1021/jm500873e] |
Source
Source(1):