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ID: ALA459483
Max Phase: Preclinical
Molecular Formula: C25H26O6
Molecular Weight: 422.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCc1c(O)c(C(=O)CC(C)CO)c2oc(=O)cc(-c3ccccc3)c2c1O
Standard InChI: InChI=1S/C25H26O6/c1-14(2)9-10-17-23(29)21-18(16-7-5-4-6-8-16)12-20(28)31-25(21)22(24(17)30)19(27)11-15(3)13-26/h4-9,12,15,26,29-30H,10-11,13H2,1-3H3
Standard InChI Key: RTYJWVASGLZLEA-UHFFFAOYSA-N
Associated Targets(Human)
Lu1 576 Activities
Col2 437 Activities
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KB 17409 Activities
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LNCaP 8286 Activities
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Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
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Molecule Features
| 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 |
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: 422.48 | Molecular Weight (Monoisotopic): 422.1729 | AlogP: 4.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.97 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.78 | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: 1.69 |
References
| 1. Scio E, Ribeiro A, Alves TM, Romanha AJ, Shin YG, Cordell GA, Zani CL.. (2003) New bioactive coumarins from Kielmeyera albopunctata., 66 (5): [PMID:12762797] [10.1021/np020597r] |
| 2. Costa M, Dias TA, Brito A, Proença F.. (2016) Biological importance of structurally diversified chromenes., 123 [PMID:27494166] [10.1016/j.ejmech.2016.07.057] |
Source
Source(1):