ID: ALA442761
Chembl Id: CHEMBL442761
PubChem CID: 44325469
Max Phase: Preclinical
Molecular Formula: C17H18O4
Molecular Weight: 286.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2c(c1CCC(=O)O)C(=O)C(=O)C(C(C)C)=C2
Standard InChI: InChI=1S/C17H18O4/c1-9(2)13-8-11-5-4-10(3)12(6-7-14(18)19)15(11)17(21)16(13)20/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
Standard InChI Key: DRUMDYKLHZDDDV-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: 286.33 | Molecular Weight (Monoisotopic): 286.1205 | AlogP: 2.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.44 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.85 | CX Basic pKa: ┄ | CX LogP: 3.93 | CX LogD: 0.69 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: 1.46 |
| 1. Zhang JS, Ding J, Tang QM, Li M, Zhao M, Lu LJ, Chen LJ, Yuan ST.. (1999) Synthesis and antitumour activity of novel diterpenequinone salvicine and the analogs., 9 (18): [PMID:10509925] [10.1016/s0960-894x(99)00472-2] |
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