| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA367931
Max Phase: Preclinical
Molecular Formula: C24H30O5
Molecular Weight: 398.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C\COc1ccc2ccc(=O)oc2c1)CCC1OC1(C)CCC1OC1(C)C
Standard InChI: InChI=1S/C24H30O5/c1-16(5-9-21-24(4,29-21)13-11-20-23(2,3)28-20)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12+
Standard InChI Key: SNTKYYWYFQNDPP-FOWTUZBSSA-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: 398.50 | Molecular Weight (Monoisotopic): 398.2093 | AlogP: 5.01 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: 1.95 |
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):