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3-[1-(4-Bromo-phenyl)-meth-(Z)-ylidene]-1-methyl-1,3-dihydro-indol-2-one
ID: ALA314021
Chembl Id: CHEMBL314021
PubChem CID: 5427224
Max Phase: Preclinical
Molecular Formula: C16H12BrNO
Molecular Weight: 314.18
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN1C(=O)/C(=C\c2ccc(Br)cc2)c2ccccc21
Standard InChI: InChI=1S/C16H12BrNO/c1-18-15-5-3-2-4-13(15)14(16(18)19)10-11-6-8-12(17)9-7-11/h2-10H,1H3/b14-10-
Standard InChI Key: NQKLYDSSGXCLDH-UVTDQMKNSA-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: 314.18 | Molecular Weight (Monoisotopic): 313.0102 | AlogP: 3.97 | #Rotatable Bonds: 1 |
Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.90 | CX LogD: 3.90 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -0.75 |
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] |