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ID: ALA4461911
Max Phase: Preclinical
Molecular Formula: C29H30N6O6
Molecular Weight: 558.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1
Standard InChI: InChI=1S/C29H30N6O6/c1-37-21-5-7-22(8-6-21)41-28-25(33-27(36)19-14-23(38-2)16-24(15-19)39-3)18-31-29(34-28)32-20-4-9-26(30-17-20)35-10-12-40-13-11-35/h4-9,14-18H,10-13H2,1-3H3,(H,33,36)(H,31,32,34)
Standard InChI Key: RYJMAXSFHOPKJH-UHFFFAOYSA-N
Associated Targets(Human)
CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)
DAPK1 Tchem Death-associated protein kinase 1 (1664 Activities)
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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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DAPK2 Tchem Death-associated protein kinase 2 (740 Activities)
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DAPK3 Tchem Death-associated protein kinase 3 (2108 Activities)
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STK17A Tchem Serine/threonine-protein kinase 17A (1791 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)
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CAMK2A Tchem CaM kinase II alpha (1938 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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Associated Targets(non-human)
BV-2 (3710 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 |
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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: 558.60 | Molecular Weight (Monoisotopic): 558.2227 | AlogP: 4.52 | #Rotatable Bonds: 10 |
| Polar Surface Area: 129.19 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.95 | CX Basic pKa: 6.18 | CX LogP: 4.15 | CX LogD: 4.12 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.28 | Np Likeness Score: -1.54 |
References
| 1. Farag AK, Hassan AHE, Jeong H, Kwon Y, Choi JG, Oh MS, Park KD, Kim YK, Roh EJ.. (2019) First-in-class DAPK1/CSF1R dual inhibitors: Discovery of 3,5-dimethoxy-N-(4-(4-methoxyphenoxy)-2-((6-morpholinopyridin-3-yl)amino)pyrimidin-5-yl)benzamide as a potential anti-tauopathies agent., 162 [PMID:30445265] [10.1016/j.ejmech.2018.10.057] |
Source
Source(1):