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ID: ALA3646210
Max Phase: Preclinical
Molecular Formula: C27H26N6O2S
Molecular Weight: 498.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C[C@H](C)O)c5)cnc(N)c34)cc2)c1
Standard InChI: InChI=1S/C27H26N6O2S/c1-16-4-3-5-21(10-16)32-27(35)31-20-8-6-18(7-9-20)23-15-36-25-22(12-29-26(28)24(23)25)19-11-30-33(14-19)13-17(2)34/h3-12,14-15,17,34H,13H2,1-2H3,(H2,28,29)(H2,31,32,35)/t17-/m0/s1
Standard InChI Key: VKBFHTIUXUCYRQ-KRWDZBQOSA-N
Associated Targets(Human)
FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)
FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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KIT Tclin Stem cell growth factor receptor (10667 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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NEK4 Tchem Serine/threonine-protein kinase Nek4 (980 Activities)
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NEK2 Tchem Serine/threonine-protein kinase NEK2 (3514 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: 498.61 | Molecular Weight (Monoisotopic): 498.1838 | AlogP: 5.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 118.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 4.96 | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: -1.44 |
References
| 1. (2014) Thieno[3,2-C]pyridine kinase inhibitors with improved CYP safety profile, |
| 2. Wells CI, Kapadia NR, Couñago RM, Drewry DH.. (2018) In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases., 9 (1): [PMID:30108900] [10.1039/C7MD00510E] |
Source
Source(2):