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ID: ALA5278512
Max Phase: Preclinical
Molecular Formula: C18H16N2O5
Molecular Weight: 340.34
Associated Items:
Representations
Canonical SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)c3c(n[nH]c3C)[C@@]12C
Standard InChI: InChI=1S/C18H16N2O5/c1-6-14(23)12(8(3)21)16-13(15(6)24)18(4)10(25-16)5-9(22)11-7(2)19-20-17(11)18/h5,23-24H,1-4H3,(H,19,20)/t18-/m0/s1
Standard InChI Key: LWLIMHGDEFGWAK-SFHVURJKSA-N
Associated Targets(Human)
HeLa (62764 Activities)
CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP3A4 Tclin Cytochrome P450 3A (122 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: 340.34 | Molecular Weight (Monoisotopic): 340.1059 | AlogP: 2.42 | #Rotatable Bonds: 1 |
| Polar Surface Area: 112.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.54 | CX Basic pKa: 1.72 | CX LogP: 2.16 | CX LogD: 1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: 1.45 |
References
| 1. Gunawan GA, Gimła M, Gardiner MG, Herman-Antosiewicz A, Reekie TA.. (2023) Divergent reactivity of usnic acid and evaluation of its derivatives for antiproliferative activity against cancer cells., 79 [PMID:36652792] [10.1016/j.bmc.2023.117157] |
Source
Source(1):