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ID: ALA2164782
Max Phase: Preclinical
Molecular Formula: C24H21NO4
Molecular Weight: 387.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(=O)c3cc(C(=O)N[C@@H](C)c4ccc(C)cc4)ccc3oc2c1
Standard InChI: InChI=1S/C24H21NO4/c1-14-4-6-16(7-5-14)15(2)25-24(27)17-8-11-21-20(12-17)23(26)19-10-9-18(28-3)13-22(19)29-21/h4-13,15H,1-3H3,(H,25,27)/t15-/m0/s1
Standard InChI Key: MLJXJNPFRHEGRJ-HNNXBMFYSA-N
Associated Targets(Human)
NCI-H460 60772 Activities
MCF7 126967 Activities
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Associated Targets(non-human)
Sciatic nerve 11 Activities
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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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Properties
| Molecular Weight: 387.44 | Molecular Weight (Monoisotopic): 387.1471 | AlogP: 4.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -0.57 |
References
| 1. Fernandes C, Oliveira L, Tiritan ME, Leitao L, Pozzi A, Noronha-Matos JB, Correia-de-Sá P, Pinto MM.. (2012) Synthesis of new chiral xanthone derivatives acting as nerve conduction blockers in the rat sciatic nerve., 55 [PMID:22819594] [10.1016/j.ejmech.2012.06.049] |
| 2. Fernandes C, Masawang K, Tiritan ME, Sousa E, de Lima V, Afonso C, Bousbaa H, Sudprasert W, Pedro M, Pinto MM.. (2014) New chiral derivatives of xanthones: synthesis and investigation of enantioselectivity as inhibitors of growth of human tumor cell lines., 22 (3): [PMID:24411197] [10.1016/j.bmc.2013.12.042] |
Source
Source(1):