ID: ALA7775
Chembl Id: CHEMBL7775
PubChem CID: 10066030
Max Phase: Preclinical
Molecular Formula: C21H17N3O2
Molecular Weight: 343.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(c1ccccc1)c1cc2c(cc1Nc1ccccc1)C(=O)NC2=O
Standard InChI: InChI=1S/C21H17N3O2/c1-24(15-10-6-3-7-11-15)19-13-17-16(20(25)23-21(17)26)12-18(19)22-14-8-4-2-5-9-14/h2-13,22H,1H3,(H,23,25,26)
Standard InChI Key: FWGDADVNSIYRAD-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: 343.39 | Molecular Weight (Monoisotopic): 343.1321 | AlogP: 4.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.72 | CX Basic pKa: ┄ | CX LogP: 3.80 | CX LogD: 3.78 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.74 |
| 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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