ID: ALA485636
Chembl Id: CHEMBL485636
PubChem CID: 5714141
Max Phase: Preclinical
Molecular Formula: C23H24O5
Molecular Weight: 380.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
Standard InChI: InChI=1S/C23H24O5/c1-25-19-9-5-15(13-21(19)27-3)11-17-7-8-18(23(17)24)12-16-6-10-20(26-2)22(14-16)28-4/h5-6,9-14H,7-8H2,1-4H3/b17-11+,18-12+
Standard InChI Key: NADUQCROZYTGPH-JYFOCSDGSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 380.44 | Molecular Weight (Monoisotopic): 380.1624 | AlogP: 4.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.10 |
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| 6. Zhao F, Dong HH, Wang YH, Wang TY, Yan ZH, Yan F, Zhang DZ, Cao YY, Jin YS.. (2017) Synthesis and synergistic antifungal effects of monoketone derivatives of curcumin against fluconazole-resistant Candida spp., 8 (5): [PMID:30108820] [10.1039/C6MD00649C] |
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