| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA174435
Max Phase: Preclinical
Molecular Formula: C24H30O5
Molecular Weight: 398.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C\COc1cc2oc(=O)ccc2cc1O)CC/C=C(\C)CCC1OC1(C)C
Standard InChI: InChI=1S/C24H30O5/c1-16(8-10-22-24(3,4)29-22)6-5-7-17(2)12-13-27-21-15-20-18(14-19(21)25)9-11-23(26)28-20/h6,9,11-12,14-15,22,25H,5,7-8,10,13H2,1-4H3/b16-6+,17-12+
Standard InChI Key: ZIZUABYUMOLFEX-ZRUMGPRBSA-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: 5.51 | #Rotatable Bonds: 9 |
| Polar Surface Area: 72.20 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.81 | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: 2.02 |
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):