ID: ALA3596580
Chembl Id: CHEMBL3596580
Cas Number: 53017-21-3
PubChem CID: 71365395
Max Phase: Preclinical
Molecular Formula: C14H14O4
Molecular Weight: 246.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CCc1c(O)cc(O)c2ccc(=O)oc12
Standard InChI: InChI=1S/C14H14O4/c1-8(2)3-4-9-11(15)7-12(16)10-5-6-13(17)18-14(9)10/h3,5-7,15-16H,4H2,1-2H3
Standard InChI Key: LVBKSGLMACQGNB-UHFFFAOYSA-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: 246.26 | Molecular Weight (Monoisotopic): 246.0892 | AlogP: 2.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.40 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: 1.96 |
| 1. Joshi P, Singh S, Wani A, Sharma S, Jain SK, Singh B, Gupta BD, Satti NK, Koul S, Khan IA, Kumar A, Bharate SB, Vishwakarma RA. (2014) Osthol and curcumin as inhibitors of human Pgp and multidrug efflux pumps of Staphylococcus aureus: reversing the resistance against frontline antibacterial drugs, 5 (10): [10.1039/C4MD00196F] |
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