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ID: ALA2380845
Max Phase: Preclinical
Molecular Formula: C25H18N4O2
Molecular Weight: 406.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1
Standard InChI: InChI=1S/C25H18N4O2/c30-24(16-6-2-1-3-7-16)28-18-12-10-17(11-13-18)27-21-14-15-26-23-22(21)19-8-4-5-9-20(19)25(31)29-23/h1-15H,(H,28,30)(H2,26,27,29,31)
Standard InChI Key: XLSPYLMTRXPYKY-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase Aurora-B 6805 Activities
MIA PaCa-2 5949 Activities
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Tyrosine-protein kinase HCK 2743 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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MAP kinase p38 delta 2605 Activities
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Serine/threonine-protein kinase WNK3 529 Activities
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Serine/threonine-protein kinase SIK1 1440 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Tyrosine kinase non-receptor protein 2 2836 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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LIM domain kinase 1 2329 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Serine/threonine-protein kinase Aurora-A 10240 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
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Properties
| Molecular Weight: 406.45 | Molecular Weight (Monoisotopic): 406.1430 | AlogP: 5.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.31 | CX LogP: 4.65 | CX LogD: 4.64 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -0.92 |
References
| 1. Karra S, Xiao Y, Chen X, Liu-Bujalski L, Huck B, Sutton A, Goutopoulos A, Askew B, Josephson K, Jiang X, Shutes A, Shankar V, Noonan T, Garcia-Berrios G, Dong R, Dhanabal M, Tian H, Wang Z, Clark A, Goodstal S.. (2013) SAR and evaluation of novel 5H-benzo[c][1,8]naphthyridin-6-one analogs as Aurora kinase inhibitors., 23 (10): [PMID:23570792] [10.1016/j.bmcl.2013.03.008] |
Source
Source(1):