| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA173777
Max Phase: Preclinical
Molecular Formula: C24H30O4
Molecular Weight: 382.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C\COc1cc(=O)oc2ccccc12)CC/C=C(\C)CCC1OC1(C)C
Standard InChI: InChI=1S/C24H30O4/c1-17(12-13-22-24(3,4)28-22)8-7-9-18(2)14-15-26-21-16-23(25)27-20-11-6-5-10-19(20)21/h5-6,8,10-11,14,16,22H,7,9,12-13,15H2,1-4H3/b17-8+,18-14+
Standard InChI Key: IJFGEDIPJKGPGM-BYKJUDHZSA-N
Associated Targets(non-human)
shc Squalene-hopene cyclase (47 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 382.50 | Molecular Weight (Monoisotopic): 382.2144 | AlogP: 5.80 | #Rotatable Bonds: 9 |
| Polar Surface Area: 51.97 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.31 | Np Likeness Score: 1.71 |
References
| 1. Cravotto G, Balliano G, Robaldo B, Oliaro-Bosso S, Chimichi S, Boccalini M.. (2004) Farnesyloxycoumarins, a new class of squalene-hopene cyclase inhibitors., 14 (8): [PMID:15050630] [10.1016/j.bmcl.2004.01.085] |
Source
Source(1):