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ID: ALA268441
Max Phase: Preclinical
Molecular Formula: C22H17N3O3
Molecular Weight: 371.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N(c1ccccc1)c1cc2c(cc1Nc1ccccc1)C(=O)NC2=O
Standard InChI: InChI=1S/C22H17N3O3/c1-14(26)25(16-10-6-3-7-11-16)20-13-18-17(21(27)24-22(18)28)12-19(20)23-15-8-4-2-5-9-15/h2-13,23H,1H3,(H,24,27,28)
Standard InChI Key: HLLXEUNKQFCLRG-UHFFFAOYSA-N
Associated Targets(Human)
Epidermal growth factor receptor erbB1 33727 Activities
Protein kinase C (PKC) 1010 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: 371.40 | Molecular Weight (Monoisotopic): 371.1270 | AlogP: 4.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.52 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 2.86 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -0.79 |
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] |
Source
Source(1):