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ID: ALA267019
Max Phase: Preclinical
Molecular Formula: C20H15N3O4
Molecular Weight: 361.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)c2cc(Nc3ccc(O)cc3)c(Nc3ccc(O)cc3)cc21
Standard InChI: InChI=1S/C20H15N3O4/c24-13-5-1-11(2-6-13)21-17-9-15-16(20(27)23-19(15)26)10-18(17)22-12-3-7-14(25)8-4-12/h1-10,21-22,24-25H,(H,23,26,27)
Standard InChI Key: TYLKNORJFZPIPX-UHFFFAOYSA-N
Associated Targets(Human)
Epidermal growth factor receptor erbB1 33727 Activities
Tyrosine-protein kinase ABL 162 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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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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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: 361.36 | Molecular Weight (Monoisotopic): 361.1063 | AlogP: 3.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.68 | CX Basic pKa: 0.34 | CX LogP: 2.97 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.36 | Np Likeness Score: -0.14 |
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):