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3-[1-(4-Dimethylamino-phenyl)-meth-(Z)-ylidene]-6-fluoro-1,3-dihydro-indol-2-one
ID: ALA329367
Chembl Id: CHEMBL329367
PubChem CID: 44321717
Max Phase: Preclinical
Molecular Formula: C17H15FN2O
Molecular Weight: 282.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN(C)c1ccc(/C=C2\C(=O)Nc3cc(F)ccc32)cc1
Standard InChI: InChI=1S/C17H15FN2O/c1-20(2)13-6-3-11(4-7-13)9-15-14-8-5-12(18)10-16(14)19-17(15)21/h3-10H,1-2H3,(H,19,21)/b15-9-
Standard InChI Key: LOKIDPYAWKSLHG-DHDCSXOGSA-N
Associated Targets(Human)
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 282.32 | Molecular Weight (Monoisotopic): 282.1168 | AlogP: 3.38 | #Rotatable Bonds: 2 |
Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 10.95 | CX Basic pKa: 4.62 | CX LogP: 3.52 | CX LogD: 3.52 |
Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -1.00 |
References
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] |