ID: ALA8095
Chembl Id: CHEMBL8095
PubChem CID: 10043994
Max Phase: Preclinical
Molecular Formula: C21H17N3O3
Molecular Weight: 359.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(Nc2cc3c(cc2Nc2ccccc2)C(=O)NC3=O)cc1
Standard InChI: InChI=1S/C21H17N3O3/c1-27-15-9-7-14(8-10-15)23-19-12-17-16(20(25)24-21(17)26)11-18(19)22-13-5-3-2-4-6-13/h2-12,22-23H,1H3,(H,24,25,26)
Standard InChI Key: LESFPZSUPOHBIP-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 359.39 | Molecular Weight (Monoisotopic): 359.1270 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.73 | CX Basic pKa: ┄ | CX LogP: 3.42 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -0.49 |
| 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] |
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