ID: ALA3638037
Chembl Id: CHEMBL3638037
Cas Number: 154677-96-0
PubChem CID: 169883
Max Phase: Preclinical
Molecular Formula: C20H24O5
Molecular Weight: 344.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(C[C@H](C)[C@@H](C)C(=O)c2ccc(O)c(OC)c2)ccc1O
Standard InChI: InChI=1S/C20H24O5/c1-12(9-14-5-7-16(21)18(10-14)24-3)13(2)20(23)15-6-8-17(22)19(11-15)25-4/h5-8,10-13,21-22H,9H2,1-4H3/t12-,13+/m0/s1
Standard InChI Key: FPJCOLPRFZWPHM-QWHCGFSZSA-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: 344.41 | Molecular Weight (Monoisotopic): 344.1624 | AlogP: 3.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.25 | CX Basic pKa: ┄ | CX LogP: 4.16 | CX LogD: 4.10 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: 0.66 |
| 1. IC50 data for the L-type calcium channel extracted from a set of literature articles, |
Source(1):
