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ID: ALA5177209
Max Phase: Preclinical
Molecular Formula: C28H30O8S
Molecular Weight: 526.61
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)SC(CC=C(C)C)C2=CC(=O)c3c(OC)ccc(OC)c3C2=O)cc(OC)c1OC
Standard InChI: InChI=1S/C28H30O8S/c1-15(2)8-11-23(37-28(31)16-12-21(34-5)27(36-7)22(13-16)35-6)17-14-18(29)24-19(32-3)9-10-20(33-4)25(24)26(17)30/h8-10,12-14,23H,11H2,1-7H3
Standard InChI Key: SUHSDQAHRWGTPV-UHFFFAOYSA-N
Associated Targets(Human)
HCT-15 (51914 Activities)
MCF7 (126967 Activities)
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MGC-803 (6426 Activities)
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Fibroblast (163371 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 526.61 | Molecular Weight (Monoisotopic): 526.1661 | AlogP: 5.33 | #Rotatable Bonds: 10 |
| Polar Surface Area: 97.36 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: 0.92 |
References
| 1. Valipour M.. (2022) Recent advances of antitumor shikonin/alkannin derivatives: A comprehensive overview focusing on structural classification, synthetic approaches, and mechanisms of action., 235 [PMID:35367708] [10.1016/j.ejmech.2022.114314] |
Source
Source(1):