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ID: ALA4587872
Max Phase: Preclinical
Molecular Formula: C20H16O5
Molecular Weight: 336.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C(=C\c1occ2cc3oc(=O)ccc3cc12)C1=CC(=O)C(C)(C)O1
Standard InChI: InChI=1S/C20H16O5/c1-11(15-9-18(21)20(2,3)25-15)6-17-14-7-12-4-5-19(22)24-16(12)8-13(14)10-23-17/h4-10H,1-3H3/b11-6+
Standard InChI Key: FRCVJVMJNLULHS-IZZDOVSWSA-N
Associated Targets(Human)
MOLT-4F 93 Activities
CCRF-CEM 65223 Activities
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MT4 17854 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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Molecule Features
| Natural Product: No | 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: 336.34 | Molecular Weight (Monoisotopic): 336.0998 | AlogP: 4.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: 0.97 |
References
| 1. Husain A, Khan SA, Iram F, Iqbal MA, Asif M.. (2019) Insights into the chemistry and therapeutic potential of furanones: A versatile pharmacophore., 171 [PMID:30909021] [10.1016/j.ejmech.2019.03.021] |
Source
Source(1):