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ID: ALA5182080
Max Phase: Preclinical
Molecular Formula: C15H18O5
Molecular Weight: 278.30
Associated Items:
ID: ALA5182080
Max Phase: Preclinical
Molecular Formula: C15H18O5
Molecular Weight: 278.30
Associated Items:
Canonical SMILES: CO[C@H](Cc1cc2ccc(=O)oc2cc1O)C(C)(C)O
Standard InChI: InChI=1S/C15H18O5/c1-15(2,18)13(19-3)7-10-6-9-4-5-14(17)20-12(9)8-11(10)16/h4-6,8,13,16,18H,7H2,1-3H3/t13-/m1/s1
Standard InChI Key: OJEGRVOAHOTCSV-CYBMUJFWSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 278.30 | Molecular Weight (Monoisotopic): 278.1154 | AlogP: 1.83 | #Rotatable Bonds: 4 |
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: 7.94 | CX Basic pKa: | CX LogP: 1.71 | CX LogD: 1.60 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: 1.52 |
1. Popović-Djordjević J, Quispe C, Giordo R, Kostić A, Katanić Stanković JS, Tsouh Fokou PV, Carbone K, Martorell M, Kumar M, Pintus G, Sharifi-Rad J, Docea AO, Calina D.. (2022) Natural products and synthetic analogues against HIV: A perspective to develop new potential anti-HIV drugs., 233 [PMID:35276425] [10.1016/j.ejmech.2022.114217] |
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