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ID: ALA2409524
Max Phase: Preclinical
Molecular Formula: C36H34O7
Molecular Weight: 578.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=Cc2c(cc(OC3=C4C(=CC(=O)C4(C)C)c4cc(OC)c(C)cc4C3=O)c3cc(C)c(OC)cc23)C(C)(C)C1=O
Standard InChI: InChI=1S/C36H34O7/c1-17-10-22-19(12-26(17)40-7)21-14-29(42-9)34(39)35(3,4)25(21)16-28(22)43-33-31-23(15-30(37)36(31,5)6)20-13-27(41-8)18(2)11-24(20)32(33)38/h10-16H,1-9H3
Standard InChI Key: GOAXONQUIUAYOC-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H187 598 Activities
MCF7 126967 Activities
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KB 17409 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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Plasmodium falciparum 966862 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: 578.66 | Molecular Weight (Monoisotopic): 578.2305 | AlogP: 6.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.84 | CX LogD: 6.84 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.33 | Np Likeness Score: 1.58 |
References
| 1. Seephonkai P, Pyne SG, Willis AC, Lie W.. (2013) Bioactive compounds from the roots of Strophioblachia fimbricalyx., 76 (7): [PMID:23806014] [10.1021/np400268d] |
Source
Source(1):