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ID: ALA4869623
Max Phase: Preclinical
Molecular Formula: C30H26O10
Molecular Weight: 546.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1C[C@](C)(O)[C@H]6C(C)=O)c23)c54
Standard InChI: InChI=1S/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,34-36H,9H2,1-6H3/t25-,30-/m0/s1
Standard InChI Key: VANSZAOQCMTTPB-QCDSWUKFSA-N
Associated Targets(non-human)
Spike glycoprotein 75 Activities
Vesicular stomatitis virus 4460 Activities
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SARS-CoV-2 38078 Activities
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Vero C1008 1716 Activities
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Molecule Features
| Natural Product: Yes | 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: 546.53 | Molecular Weight (Monoisotopic): 546.1526 | AlogP: 3.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 148.82 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.14 | CX Basic pKa: 3.65 | CX LogP: 2.55 | CX LogD: 1.99 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.22 | Np Likeness Score: 1.45 |
References
| 1. Li YT, Yang C, Wu Y, Lv JJ, Feng X, Tian X, Zhou Z, Pan X, Liu S, Tian LW.. (2021) Axial Chiral Binaphthoquinone and Perylenequinones from the Stromata of Hypocrella bambusae Are SARS-CoV-2 Entry Inhibitors., 84 (2.0): [PMID:33560122] [10.1021/acs.jnatprod.0c01136] |
Source
Source(1):