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ID: ALA5267841
Max Phase: Preclinical
Molecular Formula: C18H14O5
Molecular Weight: 310.31
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1O)C(=O)/C(=C/c1ccc(C(C)=O)cc1)O2
Standard InChI: InChI=1S/C18H14O5/c1-10(19)12-5-3-11(4-6-12)7-17-18(21)13-8-14(20)16(22-2)9-15(13)23-17/h3-9,20H,1-2H3/b17-7-
Standard InChI Key: YNPNBHCCQIKFBK-IDUWFGFVSA-N
Associated Targets(Human)
NB-4 999 Activities
SH-SY5Y 11521 Activities
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C8166 1658 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 1 70413 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: 310.31 | Molecular Weight (Monoisotopic): 310.0841 | AlogP: 3.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.09 | CX Basic pKa: | CX LogP: 2.30 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: 0.26 |
References
| 1. Lazinski LM, Royal G, Robin M, Maresca M, Haudecoeur R.. (2022) Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives., 65 (19.0): [PMID:36126323] [10.1021/acs.jmedchem.2c01150] |
Source
Source(1):