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ID: ALA4572309
Max Phase: Preclinical
Molecular Formula: C23H15F2N3O3
Molecular Weight: 419.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Oc2ccncc2)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
Standard InChI: InChI=1S/C23H15F2N3O3/c24-15-3-6-17(7-4-15)28-13-1-2-19(23(28)30)22(29)27-16-5-8-21(20(25)14-16)31-18-9-11-26-12-10-18/h1-14H,(H,27,29)
Standard InChI Key: XFXAMCQJMNCCHZ-UHFFFAOYSA-N
Associated Targets(Human)
Receptor-interacting serine/threonine-protein kinase 3 468 Activities
Serine/threonine-protein kinase RIPK2 1546 Activities
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Receptor-interacting serine/threonine-protein kinase 1 1548 Activities
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Hepatocyte growth factor receptor 10718 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: 419.39 | Molecular Weight (Monoisotopic): 419.1081 | AlogP: 4.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 5.88 | CX LogP: 3.49 | CX LogD: 3.48 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -1.84 |
References
| 1. Hart AC, Abell L, Guo J, Mertzman ME, Padmanabha R, Macor JE, Chaudhry C, Lu H, O'Malley K, Shaw PJ, Weigelt C, Pokross M, Kish K, Kim KS, Cornelius L, Douglas AE, Calambur D, Zhang P, Carpenter B, Pitts WJ.. (2020) Identification of RIPK3 Type II Inhibitors Using High-Throughput Mechanistic Studies in Hit Triage., 11 (3): [PMID:32184955] [10.1021/acsmedchemlett.9b00065] |
Source
Source(1):