ID: ALA4849896
Chembl Id: CHEMBL4849896
Cas Number: 928321-92-0
PubChem CID: 66824105
Max Phase: Preclinical
Molecular Formula: C16H14BrNO
Molecular Weight: 316.20
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Cc1ccccc1)N1CCc2cc(Br)ccc21
Standard InChI: InChI=1S/C16H14BrNO/c17-14-6-7-15-13(11-14)8-9-18(15)16(19)10-12-4-2-1-3-5-12/h1-7,11H,8-10H2
Standard InChI Key: YIOGOBYCEZTHTF-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 316.20 | Molecular Weight (Monoisotopic): 315.0259 | AlogP: 3.58 | #Rotatable Bonds: 2 |
| 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: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -1.33 |
| 1. Wang SY, Liu X, Meng LW, Li MM, Li YR, Yu GX, Song J, Zhang HY, Chen P, Zhang SY, Hu T.. (2021) WITHDRAWN: Discovery of indoline derivatives as anticancer agents via inhibition of tubulin polymerization., 45 [PMID:34022412] [10.1016/j.bmcl.2021.128131] |
| 2. Wang SY, Liu X, Meng LW, Li MM, Li YR, Yu GX, Song J, Zhang HY, Chen P, Zhang SY, Hu T.. (2021) Discovery of indoline derivatives as anticancer agents via inhibition of tubulin polymerization., 43 [PMID:33965530] [10.1016/j.bmcl.2021.128095] |
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