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ID: ALA266255
Max Phase: Preclinical
Molecular Formula: C22H17N3O2
Molecular Weight: 355.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)c2cc3c(cc21)N(c1ccccc1)CCN3c1ccccc1
Standard InChI: InChI=1S/C22H17N3O2/c26-21-17-13-19-20(14-18(17)22(27)23-21)25(16-9-5-2-6-10-16)12-11-24(19)15-7-3-1-4-8-15/h1-10,13-14H,11-12H2,(H,23,26,27)
Standard InChI Key: DNRPTTQOSZQOGJ-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: 355.40 | Molecular Weight (Monoisotopic): 355.1321 | AlogP: 3.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.71 | CX Basic pKa: | CX LogP: 3.85 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.55 |
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):