ID: ALA3287733
Chembl Id: CHEMBL3287733
Cas Number: 97465-70-8
PubChem CID: 5321620
Max Phase: Preclinical
Molecular Formula: C18H16O5
Molecular Weight: 312.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)[C@]2(C)O
Standard InChI: InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18+/m0/s1
Standard InChI Key: RTKDBIDPGKCZJS-KPZWWZAWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 312.32 | Molecular Weight (Monoisotopic): 312.0998 | AlogP: 2.15 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.11 | CX Basic pKa: ┄ | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: 2.42 |
| 1. Woo J, Kim HY, Byun BJ, Chae CH, Lee JY, Ryu SY, Park WK, Cho H, Choi G.. (2014) Biological evaluation of tanshindiols as EZH2 histone methyltransferase inhibitors., 24 (11): [PMID:24767850] [10.1016/j.bmcl.2014.04.010] |
Source(1):
