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ID: ALA4739883
Max Phase: Preclinical
Molecular Formula: C30H29F2N5O4S
Molecular Weight: 593.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCN(C)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
Standard InChI: InChI=1S/C30H29F2N5O4S/c1-19(14-29(38)37-12-10-36(2)11-13-37)23-8-9-33-26-6-4-20(15-24(23)26)21-16-27(30(41-3)34-18-21)35-42(39,40)28-7-5-22(31)17-25(28)32/h4-9,14-18,35H,10-13H2,1-3H3/b19-14+
Standard InChI Key: RZMAPGTVSWFYCK-XMHGGMMESA-N
Associated Targets(Human)
PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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PC-3 (62116 Activities)
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U-87 MG (3946 Activities)
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PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)
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PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
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PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
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AAK1 Tchem Adaptor-associated kinase (1053 Activities)
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ACVR2A Tchem Activin receptor type-2A (326 Activities)
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ACVR2B Tchem Activin receptor type-2B (540 Activities)
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ANKK1 Tbio Ankyrin repeat and protein kinase domain-containing protein 1 (271 Activities)
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BMP2K Tchem BMP-2-inducible protein kinase (723 Activities)
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BUB1 Tchem Mitotic checkpoint serine/threonine-protein kinase BUB1 (387 Activities)
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CDK11B Tchem PITSLRE serine/threonine-protein kinase CDC2L1 (327 Activities)
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CDK19 Tchem Cell division cycle 2-like protein kinase 6 (553 Activities)
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CDK8 Tchem Cell division protein kinase 8 (1536 Activities)
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CDKL1 Tchem Cyclin-dependent kinase-like 1 (420 Activities)
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CDKL3 Tchem Cyclin-dependent kinase-like 3 (245 Activities)
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CDKL5 Tchem Cyclin-dependent kinase-like 5 (384 Activities)
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CIT Tchem Citron Rho-interacting kinase (570 Activities)
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CSNK1A1L Tdark Casein kinase I isoform alpha-like (290 Activities)
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EPHB6 Tchem Ephrin type-B receptor 6 (487 Activities)
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ERBB3 Tclin Receptor tyrosine-protein kinase erbB-3 (297 Activities)
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MAPK6 Tchem Mitogen-activated protein kinase 6 (562 Activities)
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MAPK4 Tbio Mitogen-activated protein kinase 4 (271 Activities)
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ERN1 Tchem Serine/threonine-protein kinase/endoribonuclease IRE1 (1682 Activities)
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GAK Tchem Serine/threonine-protein kinase GAK (1150 Activities)
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IRAK3 Tchem Interleukin-1 receptor-associated kinase 3 (577 Activities)
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MAP3K13 Tchem Mitogen-activated protein kinase kinase kinase 13 (265 Activities)
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MAP3K15 Tchem Mitogen-activated protein kinase kinase kinase 15 (236 Activities)
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MAP3K4 Tbio Mitogen-activated protein kinase kinase kinase 4 (595 Activities)
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MAST1 Tchem Microtubule-associated serine/threonine-protein kinase 1 (236 Activities)
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MAP2K5 Tchem Dual specificity mitogen-activated protein kinase kinase 5 (650 Activities)
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MAP2K7 Tchem Dual specificity mitogen-activated protein kinase kinase 7 (1145 Activities)
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NEK10 Tchem Serine/threonine-protein kinase Nek10 (176 Activities)
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CDK17 Tchem Serine/threonine-protein kinase PCTAIRE-2 (511 Activities)
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CDK18 Tchem Serine/threonine-protein kinase PCTAIRE-3 (328 Activities)
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CDK14 Tchem Serine/threonine-protein kinase PFTAIRE-1 (331 Activities)
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PIK3C2B Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide (438 Activities)
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PIK3C2G Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit gamma (327 Activities)
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PI4KB Tchem PI4-kinase beta subunit (1593 Activities)
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PIKFYVE Tchem 1-phosphatidylinositol 3-phosphate 5-kinase (270 Activities)
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PIP5K1A Tbio Phosphatidylinositol-4-phosphate 5-kinase type-1 alpha (308 Activities)
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PIP5K1C Tchem Phosphatidylinositol-4-phosphate 5-kinase type-1 gamma (331 Activities)
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PIP4K2B Tchem Phosphatidylinositol-5-phosphate 4-kinase type-2 beta (392 Activities)
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PKMYT1 Tchem Tyrosine- and threonine-specific cdc2-inhibitory kinase (954 Activities)
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PRPF4B Tchem Serine/threonine-protein kinase PRP4 homolog (270 Activities)
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RIPK1 Tchem Receptor-interacting serine/threonine-protein kinase 1 (1548 Activities)
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RIPK4 Tchem Receptor-interacting serine/threonine-protein kinase 4 (245 Activities)
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TIE1 Tchem Tyrosine-protein kinase receptor Tie-1 (296 Activities)
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PIK3C3 Tchem Phosphatidylinositol 3-kinase catalytic subunit type 3 (535 Activities)
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TNNI3K Tchem Serine/threonine-protein kinase TNNI3K (615 Activities)
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STK32A Tchem Serine/threonine-protein kinase 32A (229 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 593.66 | Molecular Weight (Monoisotopic): 593.1908 | AlogP: 4.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.48 | CX Basic pKa: 7.24 | CX LogP: 2.95 | CX LogD: 2.93 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.31 | Np Likeness Score: -1.50 |
References
| 1. He R,Xu B,Ping L,Lv X. (2021) Structural optimization towards promising β-methyl-4-acrylamido quinoline derivatives as PI3K/mTOR dual inhibitors for anti-cancer therapy: The in vitro and in vivo biological evaluation., 214 [PMID:33561608] [10.1016/j.ejmech.2021.113249] |
Source
Source(1):