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ID: ALA7352
Max Phase: Preclinical
Molecular Formula: C22H19N3O4
Molecular Weight: 389.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2cc3c(cc2Nc2ccc(OC)cc2)C(=O)NC3=O)cc1
Standard InChI: InChI=1S/C22H19N3O4/c1-28-15-7-3-13(4-8-15)23-19-11-17-18(22(27)25-21(17)26)12-20(19)24-14-5-9-16(29-2)10-6-14/h3-12,23-24H,1-2H3,(H,25,26,27)
Standard InChI Key: SNNZHOLVTLIFSO-UHFFFAOYSA-N
Associated Targets(Human)
Epidermal growth factor receptor erbB1 33727 Activities
Tyrosine-protein kinase ABL 162 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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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: 389.41 | Molecular Weight (Monoisotopic): 389.1376 | AlogP: 4.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.73 | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -0.36 |
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):