| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3589419
Max Phase: Preclinical
Molecular Formula: C18H16O5
Molecular Weight: 312.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(C)c(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1C
Standard InChI: InChI=1S/C18H16O5/c1-9-15(20)14-16(21)13(11-4-6-12(19)7-5-11)8-23-18(14)10(2)17(9)22-3/h4-8,19-20H,1-3H3
Standard InChI Key: MAODLBBKUGQHDU-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
MCF7 126967 Activities
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Associated Targets(non-human)
Artemia salina 1320 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: 312.32 | Molecular Weight (Monoisotopic): 312.0998 | AlogP: 3.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.14 | CX Basic pKa: | CX LogP: 4.25 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: 1.49 |
References
| 1. Tian D, Porter JR.. (2015) An Isoflavone from Leiophyllum buxifolium and Its Antiproliferative Effect., 78 (7): [PMID:26086179] [10.1021/acs.jnatprod.5b00100] |
Source
Source(1):