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ID: ALA7929
Max Phase: Preclinical
Molecular Formula: C32H23N3O2
Molecular Weight: 481.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)c2cc(Nc3ccc(-c4ccccc4)cc3)c(Nc3ccc(-c4ccccc4)cc3)cc21
Standard InChI: InChI=1S/C32H23N3O2/c36-31-27-19-29(33-25-15-11-23(12-16-25)21-7-3-1-4-8-21)30(20-28(27)32(37)35-31)34-26-17-13-24(14-18-26)22-9-5-2-6-10-22/h1-20,33-34H,(H,35,36,37)
Standard InChI Key: AVGVNDBIYKJMCJ-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: 481.56 | Molecular Weight (Monoisotopic): 481.1790 | AlogP: 7.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.73 | CX Basic pKa: | CX LogP: 6.87 | CX LogD: 6.85 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: -0.33 |
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):