ID: ALA327214
Chembl Id: CHEMBL327214
PubChem CID: 10892341
Max Phase: Preclinical
Molecular Formula: C20H24O3
Molecular Weight: 312.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2c(c1CCC1OC1(C)C)C(=O)C(=O)C(C(C)C)=C2
Standard InChI: InChI=1S/C20H24O3/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(22)18(15)21)8-9-16-20(4,5)23-16/h6-7,10-11,16H,8-9H2,1-5H3
Standard InChI Key: WPWZIVALZIVQDQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 312.41 | Molecular Weight (Monoisotopic): 312.1725 | AlogP: 3.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: 2.12 |
| 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] |
Source(1):
