ID: ALA92783
Chembl Id: CHEMBL92783
PubChem CID: 44325458
Max Phase: Preclinical
Molecular Formula: C17H18O3
Molecular Weight: 270.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2c(c1CCC=O)C(=O)C(=O)C(C(C)C)=C2
Standard InChI: InChI=1S/C17H18O3/c1-10(2)14-9-12-7-6-11(3)13(5-4-8-18)15(12)17(20)16(14)19/h6-10H,4-5H2,1-3H3
Standard InChI Key: NGZVJCBYOAJBCC-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: 270.33 | Molecular Weight (Monoisotopic): 270.1256 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.21 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: 1.96 |
| 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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