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ID: ALA4551374
Max Phase: Preclinical
Molecular Formula: C25H28O5
Molecular Weight: 408.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)c2c(c1O)OC(C)(C)CC2
Standard InChI: InChI=1S/C25H28O5/c1-14(2)5-6-15-11-19(17-9-10-25(3,4)30-24(17)23(15)28)22-13-20(27)18-8-7-16(26)12-21(18)29-22/h5,7-8,11-12,22,26,28H,6,9-10,13H2,1-4H3/t22-/m0/s1
Standard InChI Key: UWAWVAHPYGNHGG-QFIPXVFZSA-N
Associated Targets(Human)
Bcap37 715 Activities
MCF7 126967 Activities
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HepG2 196354 Activities
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A549 127892 Activities
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U-251 51189 Activities
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Molecule Features
| 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 |
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: 408.49 | Molecular Weight (Monoisotopic): 408.1937 | AlogP: 5.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.79 | CX Basic pKa: | CX LogP: 5.24 | CX LogD: 5.09 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: 2.25 |
References
| 1. Sun Q, Wang D, Li FF, Yao GD, Li X, Li LZ, Huang XX, Song SJ.. (2016) Cytotoxic prenylated flavones from the stem and root bark of Daphne giraldii., 26 (16): [PMID:27400887] [10.1016/j.bmcl.2016.07.002] |
Source
Source(1):