ID: ALA5276251
Chembl Id: CHEMBL5276251
Max Phase: Preclinical
Molecular Formula: C23H14BrFO2
Molecular Weight: 421.27
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc(F)cc1)c1cc(Br)cc2cc(-c3ccccc3)oc12
Standard InChI: InChI=1S/C23H14BrFO2/c24-18-12-17-13-22(16-4-2-1-3-5-16)27-23(17)20(14-18)21(26)11-8-15-6-9-19(25)10-7-15/h1-14H/b11-8+
Standard InChI Key: BAWMJDAKJNNOCE-DHZHZOJOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 421.27 | Molecular Weight (Monoisotopic): 420.0161 | AlogP: 6.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.21 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.53 | CX LogD: 6.53 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.27 | Np Likeness Score: -0.31 |
| 1. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M.. (2021) Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy., 225 [PMID:34450497] [10.1016/j.ejmech.2021.113768] |
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