ID: ALA2286458
Chembl Id: CHEMBL2286458
Cas Number: 72619-32-0
PubChem CID: 13363033
Product Number: H114611
Max Phase: Preclinical
Molecular Formula: C16H13ClF3NO4
Molecular Weight: 375.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@@H](C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
Standard InChI: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3/t9-/m1/s1
Standard InChI Key: MFSWTRQUCLNFOM-SECBINFHSA-N
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| Natural Product: Yes | 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 |
| 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: 375.73 | Molecular Weight (Monoisotopic): 375.0485 | AlogP: 4.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.20 | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.49 |
| 1. Deng Y, He Y, Zhan T, Huang Q.. (2010) Novel 2'-hydroxylfurylchalcones: synthesis and biological activity., 345 (13): [PMID:20619399] [10.1016/j.carres.2010.05.017] |
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