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ID: ALA8036
Max Phase: Preclinical
Molecular Formula: C21H17N3O2
Molecular Weight: 343.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc2C1=O
Standard InChI: InChI=1S/C21H17N3O2/c1-24-20(25)16-12-18(22-14-8-4-2-5-9-14)19(13-17(16)21(24)26)23-15-10-6-3-7-11-15/h2-13,22-23H,1H3
Standard InChI Key: TVXMUKJNBYIOBU-UHFFFAOYSA-N
Associated Targets(Human)
Epidermal growth factor receptor erbB1 33727 Activities
Protein kinase C (PKC) 1010 Activities
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Amyloid-beta A4 protein 8510 Activities
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Associated Targets(non-human)
cAMP-dependent protein kinase alpha-catalytic subunit 26 Activities
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Platelet-derived growth factor receptor 285 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: 343.39 | Molecular Weight (Monoisotopic): 343.1321 | AlogP: 4.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.54 |
References
| 1. Trinks U, Buchdunger E, Furet P, Kump W, Mett H, Meyer T, Müller M, Regenass U, Rihs G, Lydon N.. (1994) Dianilinophthalimides: potent and selective, ATP-competitive inhibitors of the EGF-receptor protein tyrosine kinase., 37 (7): [PMID:8151612] [10.1021/jm00033a019] |
| 2. Duan XH, Qiao JP, Yang Y, Cui MC, Zhou JN, Liu BL.. (2010) Novel anilinophthalimide derivatives as potential probes for beta-amyloid plaque in the brain., 18 (3): [PMID:20036557] [10.1016/j.bmc.2009.12.023] |
Source
Source(1):