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ID: ALA2041958
Max Phase: Preclinical
Molecular Formula: C23H19FN2O2
Molecular Weight: 374.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Nc1cc(-c2oc3ccccc3c(=O)c2-c2ccc(F)cc2)ccn1
Standard InChI: InChI=1S/C23H19FN2O2/c1-14(2)26-20-13-16(11-12-25-20)23-21(15-7-9-17(24)10-8-15)22(27)18-5-3-4-6-19(18)28-23/h3-14H,1-2H3,(H,25,26)
Standard InChI Key: YOPQQIOJKPUFON-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 alpha 12866 Activities
Tyrosine-protein kinase ABL 18331 Activities
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ALK tyrosine kinase receptor 7132 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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CaM kinase I alpha 1664 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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Cyclin-dependent kinase 2/cyclin A 2220 Activities
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CDK6/cyclin D3 897 Activities
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Cyclin-dependent kinase 7/ cyclin H 714 Activities
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CDK9/cyclin T1 2643 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Casein kinase I gamma 1 2496 Activities
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Casein kinase II alpha (prime) 1587 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Serine/threonine-protein kinase 17A 1791 Activities
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Serine/threonine-protein kinase EEF2K 1246 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Ephrin type-A receptor 5 1056 Activities
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Ephrin type-B receptor 4 3198 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Serine/threonine-protein kinase 10 2119 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Dual specificity mitogen-activated protein kinase kinase 7 1145 Activities
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Mitogen-activated protein kinase kinase kinase 9 945 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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Ribosomal protein S6 kinase alpha 4 2104 Activities
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Serine/threonine-protein kinase MST1 2643 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Serine/threonine-protein kinase PAK 2 1925 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Serine/threonine-protein kinase PIM1 9629 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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Protein kinase C theta 3319 Activities
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cGMP-dependent protein kinase 1 beta 2814 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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Rho-associated protein kinase 1 4723 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Ribosomal protein S6 kinase alpha 1 2796 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 SRPK1 2359 Activities
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Nuclear receptor subfamily 2 group C member 2 42 Activities
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MCF7 126967 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: 374.42 | Molecular Weight (Monoisotopic): 374.1431 | AlogP: 5.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.56 | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -0.43 |
References
| 1. Dyrager C, Möllers LN, Kjäll LK, Alao JP, Dinér P, Wallner FK, Sunnerhagen P, Grøtli M.. (2011) Design, synthesis, and biological evaluation of chromone-based p38 MAP kinase inhibitors., 54 (20): [PMID:21905739] [10.1021/jm200818j] |
Source
Source(1):