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ID: ALA3085977
Max Phase: Preclinical
Molecular Formula: C26H34N6O2
Molecular Weight: 462.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
Standard InChI: InChI=1S/C26H34N6O2/c1-17(33)28-12-13-30-26(4,5)19-6-7-22(32-24(34)23-29-16-20(15-27)31-23)21(14-19)18-8-10-25(2,3)11-9-18/h6-8,14,16,30H,9-13H2,1-5H3,(H,28,33)(H,29,31)(H,32,34)
Standard InChI Key: LTFWKFKMJBATIG-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
Stem cell growth factor receptor 10667 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Associated Targets(non-human)
Macrophage colony-stimulating factor 1 receptor 491 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: 462.60 | Molecular Weight (Monoisotopic): 462.2743 | AlogP: 4.09 | #Rotatable Bonds: 8 |
| Polar Surface Area: 122.70 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.80 | CX Basic pKa: 8.70 | CX LogP: 0.36 | CX LogD: 0.65 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -0.35 |
References
| 1. Illig CR, Manthey CL, Meegalla SK, Wall MJ, Chen J, Wilson KJ, DesJarlais RL, Ballentine SK, Schubert C, Crysler CS, Chen Y, Molloy CJ, Chaikin MA, Donatelli RR, Yurkow E, Zhou Z, Player MR, Tomczuk BE.. (2013) Enhancement of kinase selectivity in a potent class of arylamide FMS inhibitors., 23 (23): [PMID:24138939] [10.1016/j.bmcl.2013.09.061] |
| 2. (2014) Inhibitors of C-FMS kinase, |
| 3. (2016) Inhibitors of c-fms kinase, |
Source
Source(3):