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4'-benzoyl-5-methoxy-[1,1'-biphenyl]-3-carbonitrile
ID: ALA5204855
Chembl Id: CHEMBL5204855
PubChem CID: 168297128
Max Phase: Preclinical
Molecular Formula: C21H15NO2
Molecular Weight: 313.36
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cc(C#N)cc(-c2ccc(C(=O)c3ccccc3)cc2)c1
Standard InChI: InChI=1S/C21H15NO2/c1-24-20-12-15(14-22)11-19(13-20)16-7-9-18(10-8-16)21(23)17-5-3-2-4-6-17/h2-13H,1H3
Standard InChI Key: LBIXRQBHVZBQMN-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 313.36 | Molecular Weight (Monoisotopic): 313.1103 | AlogP: 4.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -0.79 |
References
| 1. Cheng B, Zhu G, Meng L, Wu G, Chen Q, Ma S.. (2022) Identification and optimization of biphenyl derivatives as novel tubulin inhibitors targeting colchicine-binding site overcoming multidrug resistance., 228 [PMID:34794817] [10.1016/j.ejmech.2021.113930] |
