ID: ALA89483
Chembl Id: CHEMBL89483
PubChem CID: 10562777
Max Phase: Preclinical
Molecular Formula: C16H16N2O
Molecular Weight: 252.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2c(c1)/C(=C/c1[nH]c(C)cc1C)C(=O)N2
Standard InChI: InChI=1S/C16H16N2O/c1-9-4-5-14-12(6-9)13(16(19)18-14)8-15-10(2)7-11(3)17-15/h4-8,17H,1-3H3,(H,18,19)/b13-8-
Standard InChI Key: KRYNNRXFWOEDRQ-JYRVWZFOSA-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: 252.32 | Molecular Weight (Monoisotopic): 252.1263 | AlogP: 3.43 | #Rotatable Bonds: 1 |
| Polar Surface Area: 44.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.53 | CX Basic pKa: ┄ | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: -0.41 |
| 1. Sun L, Tran N, Tang F, App H, Hirth P, McMahon G, Tang C.. (1998) Synthesis and biological evaluations of 3-substituted indolin-2-ones: a novel class of tyrosine kinase inhibitors that exhibit selectivity toward particular receptor tyrosine kinases., 41 (14): [PMID:9651163] [10.1021/jm980123i] |
| 2. Vieth M, Cummins DJ.. (2000) DoMCoSAR: a novel approach for establishing the docking mode that is consistent with the structure-activity relationship. Application to HIV-1 protease inhibitors and VEGF receptor tyrosine kinase inhibitors., 43 (16): [PMID:10956210] [10.1021/jm990609e] |
| 3. Mologni L, Rostagno R, Brussolo S, Knowles PP, Kjaer S, Murray-Rust J, Rosso E, Zambon A, Scapozza L, McDonald NQ, Lucchini V, Gambacorti-Passerini C.. (2010) Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors., 18 (4): [PMID:20117004] [10.1016/j.bmc.2010.01.011] |
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