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ID: ALA3331445
Max Phase: Preclinical
Molecular Formula: C23H19ClN2O5S
Molecular Weight: 470.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(O)c3)c(=O)n2C1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C23H19ClN2O5S/c1-3-31-22(30)19-12(2)25-23-26(20(19)14-5-7-15(24)8-6-14)21(29)18(32-23)11-13-4-9-16(27)17(28)10-13/h4-11,20,27-28H,3H2,1-2H3/b18-11-
Standard InChI Key: SCRLKHKDVUWPMH-WQRHYEAKSA-N
Associated Targets(Human)
MAP kinase-activated protein kinase 3 2212 Activities
MAP kinase-activated protein kinase 2 4814 Activities
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MAP kinase ERK2 25055 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Mitogen-activated protein kinase kinase kinase kinase 2 2692 Activities
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Tyrosine-protein kinase FGR 1748 Activities
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Serine/threonine-protein kinase 17B 773 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Casein kinase II 1406 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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CDK2/Cyclin A2 2260 Activities
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AMP-activated protein kinase, alpha-2 subunit 1328 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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Casein kinase II alpha (prime) 1587 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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3-phosphoinositide dependent protein kinase-1 3758 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Protein kinase C alpha 5923 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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Rho-associated protein kinase 2 6206 Activities
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MAP kinase p38 alpha 12866 Activities
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MAP kinase p38 beta 2785 Activities
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MAP kinase p38 gamma 2776 Activities
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MAP kinase p38 delta 2605 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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AGS 1999 Activities
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NCI-N87 850 Activities
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HepG2 196354 Activities
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MKN-1 175 Activities
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MKN-28 466 Activities
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SK-HEP1 1155 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: 470.93 | Molecular Weight (Monoisotopic): 470.0703 | AlogP: 2.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.12 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: 2.38 | CX LogP: 4.74 | CX LogD: 4.73 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.14 |
References
| 1. Jin CH, Jun KY, Lee E, Kim S, Kwon Y, Kim K, Na Y.. (2014) Ethyl 2-(benzylidene)-7-methyl-3-oxo-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate analogues as a new scaffold for protein kinase casein kinase 2 inhibitor., 22 (17): [PMID:25131958] [10.1016/j.bmc.2014.07.037] |
Source
Source(1):